3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one

C43H62O5 — CID 70473633

IUPAC3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one
SMILESCCCCCC1CCC(c2cc(C(=O)CCOC)ccc2C(=O)c2ccc(C(=O)CCOC)cc2C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C43H62O5/c1-5-7-9-11-31-13-17-33(18-14-31)39-29-35(41(44)25-27-47-3)21-23-37(39)43(46)38-24-22-36(42(45)26-28-48-4)30-40(38)34-19-15-32(16-20-34)12-10-8-6-2/h21-24,29-34H,5-20,25-28H2,1-4H3
InChIKeyFQTIMWPTIGRHJO-UHFFFAOYSA-N
MW658.96 g/mol
LogP11.06
Rot. Bonds20

About 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one

3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one (PubChem CID 70473633) has the molecular formula C43H62O5 and a molecular weight of 658.96 g/mol. Its IUPAC name is 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one
PubChem CID70473633
Molecular FormulaC43H62O5
Molecular Weight658.96 g/mol
Exact Mass658.46
IUPAC Name3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one
SMILESCCCCCC1CCC(c2cc(C(=O)CCOC)ccc2C(=O)c2ccc(C(=O)CCOC)cc2C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C43H62O5/c1-5-7-9-11-31-13-17-33(18-14-31)39-29-35(41(44)25-27-47-3)21-23-37(39)43(46)38-24-22-36(42(45)26-28-48-4)30-40(38)34-19-15-32(16-20-34)12-10-8-6-2/h21-24,29-34H,5-20,25-28H2,1-4H3
InChIKeyFQTIMWPTIGRHJO-UHFFFAOYSA-N
XLogP11.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.96
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one 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-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one
CID 19007965
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
(2-hydroxy-4-methoxyphenyl)-[2-hydroxy-4-[6-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]hexoxy]phenyl]methanone
CID 121256282
4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 70389163
1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
CID 137402862
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one (CID 70473633) is 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one is CCCCCC1CCC(c2cc(C(=O)CCOC)ccc2C(=O)c2ccc(C(=O)CCOC)cc2C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one?
The InChIKey is FQTIMWPTIGRHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O5/c1-5-7-9-11-31-13-17-33(18-14-31)39-29-35(41(44)25-27-47-3)21-23-37(39)43(46)38-24-22-36(42(45)26-28-48-4)30-40(38)34-19-15-32(16-20-34)12-10-8-6-2/h21-24,29-34H,5-20,25-28H2,1-4H3.
What are the key properties of 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one?
3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one has a molecular weight of 658.96 g/mol, XLogP of 11.06, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one is sourced from PubChem (CID 70473633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).