3-chloro-4-(quinolin-4-ylmethyl)benzoic acid

C17H12ClNO2 — CID 81294252

IUPAC3-chloro-4-(quinolin-4-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2ccnc3ccccc23)c(Cl)c1
InChIInChI=1S/C17H12ClNO2/c18-15-10-13(17(20)21)6-5-12(15)9-11-7-8-19-16-4-2-1-3-14(11)16/h1-8,10H,9H2,(H,20,21)
InChIKeyZIEPGUIMQLPJIO-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.18
Rot. Bonds3

About 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid

3-chloro-4-(quinolin-4-ylmethyl)benzoic acid (PubChem CID 81294252) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(quinolin-4-ylmethyl)benzoic acid
PubChem CID81294252
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name3-chloro-4-(quinolin-4-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2ccnc3ccccc23)c(Cl)c1
InChIInChI=1S/C17H12ClNO2/c18-15-10-13(17(20)21)6-5-12(15)9-11-7-8-19-16-4-2-1-3-14(11)16/h1-8,10H,9H2,(H,20,21)
InChIKeyZIEPGUIMQLPJIO-UHFFFAOYSA-N
XLogP4.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(quinolin-4-ylmethyldiazenyl)benzoic acid
CID 91212564
[5-chloro-2-(quinolin-4-ylmethyl)phenyl]methanamine
CID 66159150
4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
CID 150084346
3-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
1-(4-iodophenyl)-2-quinolin-4-ylethanone
CID 114979738
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
4-(quinolin-4-ylmethyl)phenol
CID 83128983
2-(3,4-dichlorophenyl)-1-quinolin-4-ylethanone
CID 105089800
azanium 2-(4-carboxy-2-pyridinyl)quinoline-4-carboxylic acid
CID 101438368
5-methyl-2-(quinolin-4-ylmethyl)aniline
CID 82766689
4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
CID 102670056

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid (CID 81294252) is 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid is O=C(O)c1ccc(Cc2ccnc3ccccc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid?
The InChIKey is ZIEPGUIMQLPJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-15-10-13(17(20)21)6-5-12(15)9-11-7-8-19-16-4-2-1-3-14(11)16/h1-8,10H,9H2,(H,20,21).
What are the key properties of 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid?
3-chloro-4-(quinolin-4-ylmethyl)benzoic acid has a molecular weight of 297.74 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(quinolin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 81294252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).