[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C31H41ClO3 — CID 134245222

IUPAC[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(CCCCC)cc3)c(Cl)c2)CC1
InChIInChI=1S/C31H41ClO3/c1-4-5-6-7-23-8-14-27(15-9-23)29-17-16-28(19-30(29)32)26-12-10-24(11-13-26)18-25(20-33)21-35-31(34)22(2)3/h8-9,14-17,19,24-26,33H,2,4-7,10-13,18,20-21H2,1,3H3
InChIKeyVOVLUVKQEIYDML-UHFFFAOYSA-N
MW497.12 g/mol
LogP8.13
Rot. Bonds12

About [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 134245222) has the molecular formula C31H41ClO3 and a molecular weight of 497.12 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID134245222
Molecular FormulaC31H41ClO3
Molecular Weight497.12 g/mol
Exact Mass496.27
IUPAC Name[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(CCCCC)cc3)c(Cl)c2)CC1
InChIInChI=1S/C31H41ClO3/c1-4-5-6-7-23-8-14-27(15-9-23)29-17-16-28(19-30(29)32)26-12-10-24(11-13-26)18-25(20-33)21-35-31(34)22(2)3/h8-9,14-17,19,24-26,33H,2,4-7,10-13,18,20-21H2,1,3H3
InChIKeyVOVLUVKQEIYDML-UHFFFAOYSA-N
XLogP8.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.12
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244816
[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134244646
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 134245222) is [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(CCCCC)cc3)c(Cl)c2)CC1.
What is the InChIKey of [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is VOVLUVKQEIYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClO3/c1-4-5-6-7-23-8-14-27(15-9-23)29-17-16-28(19-30(29)32)26-12-10-24(11-13-26)18-25(20-33)21-35-31(34)22(2)3/h8-9,14-17,19,24-26,33H,2,4-7,10-13,18,20-21H2,1,3H3.
What are the key properties of [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 497.12 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134245222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).