4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol

C32H41F3O4 — CID 135247515

IUPAC4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOc1cc(OCCC(=C)CO)cc(-c2ccc(C3CCC(CCC(F)(F)F)CC3)cc2C)c1
InChIInChI=1S/C32H41F3O4/c1-22(20-36)11-14-38-29-17-28(18-30(19-29)39-15-12-23(2)21-37)31-9-8-27(16-24(31)3)26-6-4-25(5-7-26)10-13-32(33,34)35/h8-9,16-19,25-26,36-37H,1-2,4-7,10-15,20-21H2,3H3
InChIKeyYCIALOOWSKBGLC-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.91
Rot. Bonds14

About 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol

4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol (PubChem CID 135247515) has the molecular formula C32H41F3O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol
PubChem CID135247515
Molecular FormulaC32H41F3O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOc1cc(OCCC(=C)CO)cc(-c2ccc(C3CCC(CCC(F)(F)F)CC3)cc2C)c1
InChIInChI=1S/C32H41F3O4/c1-22(20-36)11-14-38-29-17-28(18-30(19-29)39-15-12-23(2)21-37)31-9-8-27(16-24(31)3)26-6-4-25(5-7-26)10-13-32(33,34)35/h8-9,16-19,25-26,36-37H,1-2,4-7,10-15,20-21H2,3H3
InChIKeyYCIALOOWSKBGLC-UHFFFAOYSA-N
XLogP7.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247773
4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol
CID 135247720
N-[[4-[3-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]prop-2-enamide
CID 134246290
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate
CID 142282569
4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol
CID 135247731
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol
CID 90245291

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol?
The IUPAC name of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol (CID 135247515) is 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol?
The canonical SMILES for 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol is C=C(CO)CCOc1cc(OCCC(=C)CO)cc(-c2ccc(C3CCC(CCC(F)(F)F)CC3)cc2C)c1.
What is the InChIKey of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol?
The InChIKey is YCIALOOWSKBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O4/c1-22(20-36)11-14-38-29-17-28(18-30(19-29)39-15-12-23(2)21-37)31-9-8-27(16-24(31)3)26-6-4-25(5-7-26)10-13-32(33,34)35/h8-9,16-19,25-26,36-37H,1-2,4-7,10-15,20-21H2,3H3.
What are the key properties of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol?
4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol has a molecular weight of 546.67 g/mol, XLogP of 7.91, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol is sourced from PubChem (CID 135247515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).