4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid

C31H40O5 — CID 151632085

IUPAC4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
SMILESCc1cc(C(=O)C=Cc2cc(C)c(C(=O)O)c(C)c2OC(C)C)cc(C)c1OCCC1CCCCC1
InChIInChI=1S/C31H40O5/c1-19(2)36-30-23(6)28(31(33)34)20(3)16-25(30)12-13-27(32)26-17-21(4)29(22(5)18-26)35-15-14-24-10-8-7-9-11-24/h12-13,16-19,24H,7-11,14-15H2,1-6H3,(H,33,34)
InChIKeyQQSQIVQDGQYDOE-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.65
Rot. Bonds10

About 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid

4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid (PubChem CID 151632085) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
PubChem CID151632085
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
SMILESCc1cc(C(=O)C=Cc2cc(C)c(C(=O)O)c(C)c2OC(C)C)cc(C)c1OCCC1CCCCC1
InChIInChI=1S/C31H40O5/c1-19(2)36-30-23(6)28(31(33)34)20(3)16-25(30)12-13-27(32)26-17-21(4)29(22(5)18-26)35-15-14-24-10-8-7-9-11-24/h12-13,16-19,24H,7-11,14-15H2,1-6H3,(H,33,34)
InChIKeyQQSQIVQDGQYDOE-UHFFFAOYSA-N
XLogP7.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid (CID 151632085) is 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid is Cc1cc(C(=O)C=Cc2cc(C)c(C(=O)O)c(C)c2OC(C)C)cc(C)c1OCCC1CCCCC1.
What is the InChIKey of 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
The InChIKey is QQSQIVQDGQYDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-19(2)36-30-23(6)28(31(33)34)20(3)16-25(30)12-13-27(32)26-17-21(4)29(22(5)18-26)35-15-14-24-10-8-7-9-11-24/h12-13,16-19,24H,7-11,14-15H2,1-6H3,(H,33,34).
What are the key properties of 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid?
4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid has a molecular weight of 492.66 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 151632085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).