2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid

C28H28ClNO3 — CID 57129383

IUPAC2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid
SMILESO=C(O)C(CCC(=O)N1CCC(c2ccccc2)CC1)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C28H28ClNO3/c29-26-9-5-4-8-24(26)22-10-12-23(13-11-22)25(28(32)33)14-15-27(31)30-18-16-21(17-19-30)20-6-2-1-3-7-20/h1-13,21,25H,14-19H2,(H,32,33)
InChIKeyBJVXHGYAANFDBN-UHFFFAOYSA-N
MW461.99 g/mol
LogP6.36
Rot. Bonds7

About 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid

2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid (PubChem CID 57129383) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid
PubChem CID57129383
Molecular FormulaC28H28ClNO3
Molecular Weight461.99 g/mol
Exact Mass461.18
IUPAC Name2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid
SMILESO=C(O)C(CCC(=O)N1CCC(c2ccccc2)CC1)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C28H28ClNO3/c29-26-9-5-4-8-24(26)22-10-12-23(13-11-22)25(28(32)33)14-15-27(31)30-18-16-21(17-19-30)20-6-2-1-3-7-20/h1-13,21,25H,14-19H2,(H,32,33)
InChIKeyBJVXHGYAANFDBN-UHFFFAOYSA-N
XLogP6.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
[6-(2-chlorophenyl)-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 58211293
2-[4-(2-chlorophenyl)phenyl]hex-4-ynoic acid
CID 175477271
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
(4aR)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
3-cyclopentylsulfonyl-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 71941305
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid (CID 57129383) is 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid is O=C(O)C(CCC(=O)N1CCC(c2ccccc2)CC1)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid?
The InChIKey is BJVXHGYAANFDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3/c29-26-9-5-4-8-24(26)22-10-12-23(13-11-22)25(28(32)33)14-15-27(31)30-18-16-21(17-19-30)20-6-2-1-3-7-20/h1-13,21,25H,14-19H2,(H,32,33).
What are the key properties of 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid?
2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid has a molecular weight of 461.99 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)phenyl]-5-oxo-5-(4-phenylpiperidin-1-yl)pentanoic acid is sourced from PubChem (CID 57129383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).