2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid

C19H18ClNO3 — CID 53228856

IUPAC2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C19H18ClNO3/c20-17-12-15(8-9-16(17)19(23)24)13-4-6-14(7-5-13)18(22)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,23,24)
InChIKeyHWKPSGZBLYDWBT-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.33
Rot. Bonds3

About 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid

2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid (PubChem CID 53228856) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
PubChem CID53228856
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C19H18ClNO3/c20-17-12-15(8-9-16(17)19(23)24)13-4-6-14(7-5-13)18(22)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,23,24)
InChIKeyHWKPSGZBLYDWBT-UHFFFAOYSA-N
XLogP4.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
2-chloro-4-phenylbenzoic acid
CID 21487426
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68508237
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
2-oxo-5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyridine-4-carboxylic acid
CID 53224626
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
CID 118777173
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid (CID 53228856) is 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid?
The InChIKey is HWKPSGZBLYDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c20-17-12-15(8-9-16(17)19(23)24)13-4-6-14(7-5-13)18(22)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,23,24).
What are the key properties of 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid?
2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid has a molecular weight of 343.81 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid is sourced from PubChem (CID 53228856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).