2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid

C16H16ClNO2 — CID 83065311

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
SMILESCCC(Cc1ccc(Cl)nc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-2-16(15(19)20,13-6-4-3-5-7-13)10-12-8-9-14(17)18-11-12/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyBJOWMLIQGGPDPQ-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.71
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid

2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid (PubChem CID 83065311) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
PubChem CID83065311
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
SMILESCCC(Cc1ccc(Cl)nc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-2-16(15(19)20,13-6-4-3-5-7-13)10-12-8-9-14(17)18-11-12/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyBJOWMLIQGGPDPQ-UHFFFAOYSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
2-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid
CID 88842563
2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid
CID 87479695
2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
CID 115983256
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
4-ethyl-4-phenylhexan-3-one
CID 63083231
(3-carboxy-3-phenylpentyl)-methylazanium
CID 143227048
1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine
CID 87331091
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid (CID 83065311) is 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid is CCC(Cc1ccc(Cl)nc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid?
The InChIKey is BJOWMLIQGGPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-2-16(15(19)20,13-6-4-3-5-7-13)10-12-8-9-14(17)18-11-12/h3-9,11H,2,10H2,1H3,(H,19,20).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid?
2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid has a molecular weight of 289.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid is sourced from PubChem (CID 83065311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).