4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid

C28H30O4 — CID 118004580

IUPAC4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
SMILESCCc1cccc(-c2ccc(CCCc3ccccc3COC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C28H30O4/c1-2-21-7-5-12-25(19-21)24-15-13-22(14-16-24)8-6-11-23-9-3-4-10-26(23)20-32-28(31)18-17-27(29)30/h3-5,7,9-10,12-16,19H,2,6,8,11,17-18,20H2,1H3,(H,29,30)
InChIKeyPFJUJWJSTSKTIR-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.00
Rot. Bonds11

About 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid

4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid (PubChem CID 118004580) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
PubChem CID118004580
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
SMILESCCc1cccc(-c2ccc(CCCc3ccccc3COC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C28H30O4/c1-2-21-7-5-12-25(19-21)24-15-13-22(14-16-24)8-6-11-23-9-3-4-10-26(23)20-32-28(31)18-17-27(29)30/h3-5,7,9-10,12-16,19H,2,6,8,11,17-18,20H2,1H3,(H,29,30)
InChIKeyPFJUJWJSTSKTIR-UHFFFAOYSA-N
XLogP6.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid 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-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 118004977
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid
CID 25114647
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
(3-phenylphenyl)methyl propanoate
CID 67574989
4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 134565187
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
1-phenyl-3-(3-phenylpropyl)benzene
CID 153492299

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid (CID 118004580) is 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid is CCc1cccc(-c2ccc(CCCc3ccccc3COC(=O)CCC(=O)O)cc2)c1.
What is the InChIKey of 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is PFJUJWJSTSKTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-2-21-7-5-12-25(19-21)24-15-13-22(14-16-24)8-6-11-23-9-3-4-10-26(23)20-32-28(31)18-17-27(29)30/h3-5,7,9-10,12-16,19H,2,6,8,11,17-18,20H2,1H3,(H,29,30).
What are the key properties of 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid?
4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 430.54 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118004580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).