3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid

C18H14ClNO2 — CID 71122151

IUPAC3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C18H14ClNO2/c19-15-7-5-13-6-9-16(20-17(13)11-15)8-4-12-2-1-3-14(10-12)18(21)22/h1-3,5-7,9-11H,4,8H2,(H,21,22)
InChIKeyYMIRJHVAGIDSLO-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.37
Rot. Bonds4

About 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid

3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid (PubChem CID 71122151) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid
PubChem CID71122151
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C18H14ClNO2/c19-15-7-5-13-6-9-16(20-17(13)11-15)8-4-12-2-1-3-14(10-12)18(21)22/h1-3,5-7,9-11H,4,8H2,(H,21,22)
InChIKeyYMIRJHVAGIDSLO-UHFFFAOYSA-N
XLogP4.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]ethanone
CID 19767903
CID 86748754
CID 86748754
3-[2-(5-methyl-2-pyridinyl)ethyl]benzoic acid
CID 174722222
N-[2-[(E)-3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]prop-2-enyl]phenyl]-2,2-dimethylpropanamide
CID 19767777
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
CID 15289610
disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)
CID 139642614
3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol
CID 175882353
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid?
The IUPAC name of 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid (CID 71122151) is 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid is O=C(O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid?
The InChIKey is YMIRJHVAGIDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c19-15-7-5-13-6-9-16(20-17(13)11-15)8-4-12-2-1-3-14(10-12)18(21)22/h1-3,5-7,9-11H,4,8H2,(H,21,22).
What are the key properties of 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid?
3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid has a molecular weight of 311.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 71122151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).