5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol

C31H37ClN2O7 — CID 159858636

IUPAC5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol
SMILESC.COCc1nc(/C=C/c2ccc(OC)cc2)oc1CCl.COCc1nc(/C=C/c2ccc(OC)cc2)oc1CO
InChIInChI=1S/C15H16ClNO3.C15H17NO4.CH4/c1-18-10-13-14(9-16)20-15(17-13)8-5-11-3-6-12(19-2)7-4-11;1-18-10-13-14(9-17)20-15(16-13)8-5-11-3-6-12(19-2)7-4-11;/h3-8H,9-10H2,1-2H3;3-8,17H,9-10H2,1-2H3;1H4/b2*8-5+;
InChIKeyNQVUYJLBYWGKNC-SCMMKMJHSA-N
MW585.10 g/mol
LogP6.87
Rot. Bonds12

About 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol

5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol (PubChem CID 159858636) has the molecular formula C31H37ClN2O7 and a molecular weight of 585.10 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol.

Molecular Properties

Compound Name5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol
PubChem CID159858636
Molecular FormulaC31H37ClN2O7
Molecular Weight585.10 g/mol
Exact Mass584.23
IUPAC Name5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol
SMILESC.COCc1nc(/C=C/c2ccc(OC)cc2)oc1CCl.COCc1nc(/C=C/c2ccc(OC)cc2)oc1CO
InChIInChI=1S/C15H16ClNO3.C15H17NO4.CH4/c1-18-10-13-14(9-16)20-15(17-13)8-5-11-3-6-12(19-2)7-4-11;1-18-10-13-14(9-17)20-15(16-13)8-5-11-3-6-12(19-2)7-4-11;/h3-8H,9-10H2,1-2H3;3-8,17H,9-10H2,1-2H3;1H4/b2*8-5+;
InChIKeyNQVUYJLBYWGKNC-SCMMKMJHSA-N
XLogP6.87
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol?
The IUPAC name of 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol (CID 159858636) is 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol.
What is the SMILES notation for 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol?
The canonical SMILES for 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol is C.COCc1nc(/C=C/c2ccc(OC)cc2)oc1CCl.COCc1nc(/C=C/c2ccc(OC)cc2)oc1CO.
What is the InChIKey of 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol?
The InChIKey is NQVUYJLBYWGKNC-SCMMKMJHSA-N. The full InChI is InChI=1S/C15H16ClNO3.C15H17NO4.CH4/c1-18-10-13-14(9-16)20-15(17-13)8-5-11-3-6-12(19-2)7-4-11;1-18-10-13-14(9-17)20-15(16-13)8-5-11-3-6-12(19-2)7-4-11;/h3-8H,9-10H2,1-2H3;3-8,17H,9-10H2,1-2H3;1H4/b2*8-5+;.
What are the key properties of 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol?
5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol has a molecular weight of 585.10 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole;methane;[4-(methoxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]methanol is sourced from PubChem (CID 159858636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).