[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate

C32H36O3 — CID 134201033

IUPAC[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCO)ccc1-c1ccc(-c2ccc(C3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C32H36O3/c1-22(2)32(34)35-21-29-20-24(17-18-33)9-15-31(29)28-14-16-30(23(3)19-28)27-12-10-26(11-13-27)25-7-5-4-6-8-25/h9-16,19-20,25,33H,1,4-8,17-18,21H2,2-3H3
InChIKeyMFSWPAQGAFORED-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.53
Rot. Bonds8

About [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate

[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134201033) has the molecular formula C32H36O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID134201033
Molecular FormulaC32H36O3
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCO)ccc1-c1ccc(-c2ccc(C3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C32H36O3/c1-22(2)32(34)35-21-29-20-24(17-18-33)9-15-31(29)28-14-16-30(23(3)19-28)27-12-10-26(11-13-27)25-7-5-4-6-8-25/h9-16,19-20,25,33H,1,4-8,17-18,21H2,2-3H3
InChIKeyMFSWPAQGAFORED-UHFFFAOYSA-N
XLogP7.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200902
3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200914
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
[2-(4-cyclohexylphenyl)-5-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 134200413
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
[5-[4-(hydroxymethyl)-2-methylphenyl]-2-propylphenyl]methyl 2-methylprop-2-enoate
CID 134193246
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate (CID 134201033) is [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CCO)ccc1-c1ccc(-c2ccc(C3CCCCC3)cc2)c(C)c1.
What is the InChIKey of [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is MFSWPAQGAFORED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O3/c1-22(2)32(34)35-21-29-20-24(17-18-33)9-15-31(29)28-14-16-30(23(3)19-28)27-12-10-26(11-13-27)25-7-5-4-6-8-25/h9-16,19-20,25,33H,1,4-8,17-18,21H2,2-3H3.
What are the key properties of [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate?
[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 468.64 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134201033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).