4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid

C22H13ClFNO3 — CID 121472932

IUPAC4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)c3c(F)cccc3Cl)n3ccccc23)cc1
InChIInChI=1S/C22H13ClFNO3/c23-16-4-3-5-17(24)20(16)21(26)19-12-15(18-6-1-2-11-25(18)19)13-7-9-14(10-8-13)22(27)28/h1-12H,(H,27,28)
InChIKeyAKEVAOPZRZYCIN-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.33
Rot. Bonds4

About 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid

4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid (PubChem CID 121472932) has the molecular formula C22H13ClFNO3 and a molecular weight of 393.80 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid
PubChem CID121472932
Molecular FormulaC22H13ClFNO3
Molecular Weight393.80 g/mol
Exact Mass393.06
IUPAC Name4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)c3c(F)cccc3Cl)n3ccccc23)cc1
InChIInChI=1S/C22H13ClFNO3/c23-16-4-3-5-17(24)20(16)21(26)19-12-15(18-6-1-2-11-25(18)19)13-7-9-14(10-8-13)22(27)28/h1-12H,(H,27,28)
InChIKeyAKEVAOPZRZYCIN-UHFFFAOYSA-N
XLogP5.33
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid
CID 121472876
4-[3-(2,6-dichloro-3-fluorobenzoyl)indolizin-1-yl]-N,N-dimethylbenzamide
CID 121472927
2-[3-(2,6-dichloro-4-fluorobenzoyl)indolizin-1-yl]pyrimidine-5-carboxylic acid
CID 121472848
4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid
CID 121472785
4-[3-(2,6-dichloro-3-fluorobenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoic acid
CID 121472971
4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
CID 122529825
4-(8-chloroimidazo[1,5-a]pyridin-3-yl)benzoic acid
CID 117158606
(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]indolizin-3-yl]methanone
CID 170222374
(3-bromo-4-fluorophenyl)-(2-chloro-6-fluorophenyl)methanone
CID 79736530
(2-amino-5-chlorophenyl)-(2-chloro-6-fluorophenyl)methanone
CID 67505353
[1-[4-(diethylamino)phenyl]indolizin-3-yl]-phenylmethanone
CID 170222441
(2-chloro-6-fluorophenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338532

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid (CID 121472932) is 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid is O=C(O)c1ccc(-c2cc(C(=O)c3c(F)cccc3Cl)n3ccccc23)cc1.
What is the InChIKey of 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid?
The InChIKey is AKEVAOPZRZYCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFNO3/c23-16-4-3-5-17(24)20(16)21(26)19-12-15(18-6-1-2-11-25(18)19)13-7-9-14(10-8-13)22(27)28/h1-12H,(H,27,28).
What are the key properties of 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid?
4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid has a molecular weight of 393.80 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid is sourced from PubChem (CID 121472932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).