2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid

C25H23ClO4 — CID 146993998

IUPAC2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)CCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO4/c1-17-15-19(16-25(28)29)7-14-24(17)30-22-12-8-20(9-13-22)23(27)4-2-3-18-5-10-21(26)11-6-18/h5-15H,2-4,16H2,1H3,(H,28,29)
InChIKeyAQSSYBPDZHSZOE-UHFFFAOYSA-N
MW422.91 g/mol
LogP6.27
Rot. Bonds9

About 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid

2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid (PubChem CID 146993998) has the molecular formula C25H23ClO4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid
PubChem CID146993998
Molecular FormulaC25H23ClO4
Molecular Weight422.91 g/mol
Exact Mass422.13
IUPAC Name2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)CCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO4/c1-17-15-19(16-25(28)29)7-14-24(17)30-22-12-8-20(9-13-22)23(27)4-2-3-18-5-10-21(26)11-6-18/h5-15H,2-4,16H2,1H3,(H,28,29)
InChIKeyAQSSYBPDZHSZOE-UHFFFAOYSA-N
XLogP6.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
[4-(4-chloro-2-methylphenoxy)phenyl]methanol
CID 28946141
3-[4-[2-(4-chlorophenyl)acetyl]phenoxy]propanoic acid
CID 146594189
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
CID 71129366
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid
CID 91119623
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
N-(5-chloro-2-methoxyphenyl)-4-(4-methoxy-3-methylphenyl)butanamide
CID 838505
4-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)butyl]-4-oxobutanamide
CID 110307812

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid (CID 146993998) is 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid is Cc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)CCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid?
The InChIKey is AQSSYBPDZHSZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO4/c1-17-15-19(16-25(28)29)7-14-24(17)30-22-12-8-20(9-13-22)23(27)4-2-3-18-5-10-21(26)11-6-18/h5-15H,2-4,16H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid?
2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid has a molecular weight of 422.91 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid is sourced from PubChem (CID 146993998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).