2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid

C27H25ClO5 — CID 70097340

IUPAC2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
SMILESCOc1ccccc1C(=O)CCCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25ClO5/c1-33-26-8-3-2-6-23(26)24(29)7-4-5-21(27(31)32)17-25(30)20-11-9-18(10-12-20)19-13-15-22(28)16-14-19/h2-3,6,8-16,21H,4-5,7,17H2,1H3,(H,31,32)
InChIKeyQMDCCIRTBHYDPD-UHFFFAOYSA-N
MW464.95 g/mol
LogP6.34
Rot. Bonds11

About 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid

2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid (PubChem CID 70097340) has the molecular formula C27H25ClO5 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
PubChem CID70097340
Molecular FormulaC27H25ClO5
Molecular Weight464.95 g/mol
Exact Mass464.14
IUPAC Name2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
SMILESCOc1ccccc1C(=O)CCCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25ClO5/c1-33-26-8-3-2-6-23(26)24(29)7-4-5-21(27(31)32)17-25(30)20-11-9-18(10-12-20)19-13-15-22(28)16-14-19/h2-3,6,8-16,21H,4-5,7,17H2,1H3,(H,31,32)
InChIKeyQMDCCIRTBHYDPD-UHFFFAOYSA-N
XLogP6.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
CID 18978930
4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid
CID 70149660
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
CID 54327915
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
CID 139902391
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
(2R)-2-hydroxy-1,5-bis(2-methoxyphenyl)pentane-1,5-dione
CID 11738943

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid (CID 70097340) is 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid is COc1ccccc1C(=O)CCCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid?
The InChIKey is QMDCCIRTBHYDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO5/c1-33-26-8-3-2-6-23(26)24(29)7-4-5-21(27(31)32)17-25(30)20-11-9-18(10-12-20)19-13-15-22(28)16-14-19/h2-3,6,8-16,21H,4-5,7,17H2,1H3,(H,31,32).
What are the key properties of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid?
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid has a molecular weight of 464.95 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid is sourced from PubChem (CID 70097340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).