4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol

C129H152N16O29 — CID 172951765

IUPAC4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol
SMILESCOC(=O)CC(C)Cc1nc(-c2ccc(C=O)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CNc3ccccn3)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CNc3ccccn3)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CO)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(COC3CCCCO3)cc2)no1.N/C(=N\O)c1ccc(COC2CCCCO2)cc1.O=Cc1ccc(O)cc1.OCc1ccc(O)cc1.Oc1ccc(COC2CCCCO2)cc1
InChIInChI=1S/2C20H22N4O3.C20H26N2O5.C15H18N2O4.C15H16N2O4.C13H18N2O3.C12H16O3.C7H8O2.C7H6O2/c2*1-14(12-19(25)26-2)11-18-23-20(24-27-18)16-8-6-15(7-9-16)13-22-17-5-3-4-10-21-17;1-14(12-18(23)24-2)11-17-21-20(22-27-17)16-8-6-15(7-9-16)13-26-19-5-3-4-10-25-19;2*1-10(8-14(19)20-2)7-13-16-15(17-21-13)12-5-3-11(9-18)4-6-12;14-13(15-16)11-6-4-10(5-7-11)9-18-12-3-1-2-8-17-12;13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;2*8-5-6-1-3-7(9)4-2-6/h2*3-10,14H,11-13H2,1-2H3,(H,21,22);6-9,14,19H,3-5,10-13H2,1-2H3;3-6,10,18H,7-9H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;4-7,12,16H,1-3,8-9H2,(H2,14,15);4-7,12-13H,1-3,8-9H2;1-4,8-9H,5H2;1-5,9H
InChIKeyMHURGDBTPWLSQZ-UHFFFAOYSA-N
MW2390.72 g/mol
LogP21.10
Rot. Bonds45

About 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol

4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol (PubChem CID 172951765) has the molecular formula C129H152N16O29 and a molecular weight of 2390.72 g/mol. Its IUPAC name is 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol.

Molecular Properties

Compound Name4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol
PubChem CID172951765
Molecular FormulaC129H152N16O29
Molecular Weight2390.72 g/mol
Exact Mass2389.09
IUPAC Name4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol
SMILESCOC(=O)CC(C)Cc1nc(-c2ccc(C=O)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CNc3ccccn3)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CNc3ccccn3)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CO)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(COC3CCCCO3)cc2)no1.N/C(=N\O)c1ccc(COC2CCCCO2)cc1.O=Cc1ccc(O)cc1.OCc1ccc(O)cc1.Oc1ccc(COC2CCCCO2)cc1
InChIInChI=1S/2C20H22N4O3.C20H26N2O5.C15H18N2O4.C15H16N2O4.C13H18N2O3.C12H16O3.C7H8O2.C7H6O2/c2*1-14(12-19(25)26-2)11-18-23-20(24-27-18)16-8-6-15(7-9-16)13-22-17-5-3-4-10-21-17;1-14(12-18(23)24-2)11-17-21-20(22-27-17)16-8-6-15(7-9-16)13-26-19-5-3-4-10-25-19;2*1-10(8-14(19)20-2)7-13-16-15(17-21-13)12-5-3-11(9-18)4-6-12;14-13(15-16)11-6-4-10(5-7-11)9-18-12-3-1-2-8-17-12;13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;2*8-5-6-1-3-7(9)4-2-6/h2*3-10,14H,11-13H2,1-2H3,(H,21,22);6-9,14,19H,3-5,10-13H2,1-2H3;3-6,10,18H,7-9H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;4-7,12,16H,1-3,8-9H2,(H2,14,15);4-7,12-13H,1-3,8-9H2;1-4,8-9H,5H2;1-5,9H
InChIKeyMHURGDBTPWLSQZ-UHFFFAOYSA-N
XLogP21.10
TPSA625.22 Ų
H-Bond Donors9
H-Bond Acceptors44
Rotatable Bonds45
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002390.72
LogP ≤ 521.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol?
The IUPAC name of 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol (CID 172951765) is 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol.
What is the SMILES notation for 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol?
The canonical SMILES for 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol is COC(=O)CC(C)Cc1nc(-c2ccc(C=O)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CNc3ccccn3)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CNc3ccccn3)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(CO)cc2)no1.COC(=O)CC(C)Cc1nc(-c2ccc(COC3CCCCO3)cc2)no1.N/C(=N\O)c1ccc(COC2CCCCO2)cc1.O=Cc1ccc(O)cc1.OCc1ccc(O)cc1.Oc1ccc(COC2CCCCO2)cc1.
What is the InChIKey of 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol?
The InChIKey is MHURGDBTPWLSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22N4O3.C20H26N2O5.C15H18N2O4.C15H16N2O4.C13H18N2O3.C12H16O3.C7H8O2.C7H6O2/c2*1-14(12-19(25)26-2)11-18-23-20(24-27-18)16-8-6-15(7-9-16)13-22-17-5-3-4-10-21-17;1-14(12-18(23)24-2)11-17-21-20(22-27-17)16-8-6-15(7-9-16)13-26-19-5-3-4-10-25-19;2*1-10(8-14(19)20-2)7-13-16-15(17-21-13)12-5-3-11(9-18)4-6-12;14-13(15-16)11-6-4-10(5-7-11)9-18-12-3-1-2-8-17-12;13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;2*8-5-6-1-3-7(9)4-2-6/h2*3-10,14H,11-13H2,1-2H3,(H,21,22);6-9,14,19H,3-5,10-13H2,1-2H3;3-6,10,18H,7-9H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;4-7,12,16H,1-3,8-9H2,(H2,14,15);4-7,12-13H,1-3,8-9H2;1-4,8-9H,5H2;1-5,9H.
What are the key properties of 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol?
4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol has a molecular weight of 2390.72 g/mol, XLogP of 21.10, 45 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;N'-hydroxy-4-(oxan-2-yloxymethyl)benzenecarboximidamide;methyl 4-[3-(4-formylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate;methyl 3-methyl-4-[3-[4-(oxan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanoate;bis(methyl 3-methyl-4-[3-[4-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate);4-(oxan-2-yloxymethyl)phenol is sourced from PubChem (CID 172951765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).