3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate

C33H38O3 — CID 134200914

IUPAC3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2C)ccc1CO
InChIInChI=1S/C33H38O3/c1-23(2)33(35)36-19-7-10-28-21-30(15-16-31(28)22-34)32-18-17-29(20-24(32)3)27-13-11-26(12-14-27)25-8-5-4-6-9-25/h11-18,20-21,25,34H,1,4-10,19,22H2,2-3H3
InChIKeyJOJBTPOHRJEBPZ-UHFFFAOYSA-N
MW482.66 g/mol
LogP7.92
Rot. Bonds9

About 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate

3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134200914) has the molecular formula C33H38O3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
PubChem CID134200914
Molecular FormulaC33H38O3
Molecular Weight482.66 g/mol
Exact Mass482.28
IUPAC Name3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2C)ccc1CO
InChIInChI=1S/C33H38O3/c1-23(2)33(35)36-19-7-10-28-21-30(15-16-31(28)22-34)32-18-17-29(20-24(32)3)27-13-11-26(12-14-27)25-8-5-4-6-9-25/h11-18,20-21,25,34H,1,4-10,19,22H2,2-3H3
InChIKeyJOJBTPOHRJEBPZ-UHFFFAOYSA-N
XLogP7.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.92
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'}

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Related Compounds

3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200701
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 134201033
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138718439
3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735440
2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193830
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200373

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate (CID 134200914) is 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2C)ccc1CO.
What is the InChIKey of 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is JOJBTPOHRJEBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O3/c1-23(2)33(35)36-19-7-10-28-21-30(15-16-31(28)22-34)32-18-17-29(20-24(32)3)27-13-11-26(12-14-27)25-8-5-4-6-9-25/h11-18,20-21,25,34H,1,4-10,19,22H2,2-3H3.
What are the key properties of 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate?
3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 482.66 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).