[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C35H46F2O7 — CID 138529525

IUPAC[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCC1CCC(c2ccc(-c3ccc(OCCCC)cc3)c(F)c2F)CC1)COC(O)C(=C)CO
InChIInChI=1S/C35H46F2O7/c1-4-5-18-42-29-14-12-28(13-15-29)31-17-16-30(32(36)33(31)37)27-10-8-25(9-11-27)6-7-26(21-43-34(40)23(2)19-38)22-44-35(41)24(3)20-39/h12-17,25-27,34,38-40H,2-11,18-22H2,1H3
InChIKeyDPGAIVRHAPYXIQ-UHFFFAOYSA-N
MW616.74 g/mol
LogP6.46
Rot. Bonds18

About [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529525) has the molecular formula C35H46F2O7 and a molecular weight of 616.74 g/mol. Its IUPAC name is [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529525
Molecular FormulaC35H46F2O7
Molecular Weight616.74 g/mol
Exact Mass616.32
IUPAC Name[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCC1CCC(c2ccc(-c3ccc(OCCCC)cc3)c(F)c2F)CC1)COC(O)C(=C)CO
InChIInChI=1S/C35H46F2O7/c1-4-5-18-42-29-14-12-28(13-15-29)31-17-16-30(32(36)33(31)37)27-10-8-25(9-11-27)6-7-26(21-43-34(40)23(2)19-38)22-44-35(41)24(3)20-39/h12-17,25-27,34,38-40H,2-11,18-22H2,1H3
InChIKeyDPGAIVRHAPYXIQ-UHFFFAOYSA-N
XLogP6.46
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
CID 145411920
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
CID 89429555
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276964

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529525) is [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCC1CCC(c2ccc(-c3ccc(OCCCC)cc3)c(F)c2F)CC1)COC(O)C(=C)CO.
What is the InChIKey of [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is DPGAIVRHAPYXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O7/c1-4-5-18-42-29-14-12-28(13-15-29)31-17-16-30(32(36)33(31)37)27-10-8-25(9-11-27)6-7-26(21-43-34(40)23(2)19-38)22-44-35(41)24(3)20-39/h12-17,25-27,34,38-40H,2-11,18-22H2,1H3.
What are the key properties of [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 616.74 g/mol, XLogP of 6.46, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).