2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

C16H13ClFNO2 — CID 107882965

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C16H13ClFNO2/c17-14-4-1-10(5-15(14)18)7-19-8-12-3-2-11(16(20)21)6-13(12)9-19/h1-6H,7-9H2,(H,20,21)
InChIKeyZCXXHDRCKVRNTM-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 107882965) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID107882965
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C16H13ClFNO2/c17-14-4-1-10(5-15(14)18)7-19-8-12-3-2-11(16(20)21)6-13(12)9-19/h1-6H,7-9H2,(H,20,21)
InChIKeyZCXXHDRCKVRNTM-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid
CID 66799514
2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid
CID 4715143
4-((1-(4-Chlorophenyl)-1-hydroxy-3-oxoisoindolin-2-yl)methyl)benzoic acid
CID 51350114
2-[2-Carboxy-1-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 145952423
2-Allylisoindoline-5-carboxylic acid
CID 744593
2-Methylisoindoline-5-carboxylic acid hydrochloride
CID 91666206
2-(4-Chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid
CID 3008370
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 138004143
1H-Isoindole-4-carboxylic acid, 2-[(4-fluorophenyl)methyl]-2,3-dihydro-3-oxo-
CID 4912862
2-(2-Fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid
CID 4912863
2-(4-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 23937676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 107882965) is 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is ZCXXHDRCKVRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-14-4-1-10(5-15(14)18)7-19-8-12-3-2-11(16(20)21)6-13(12)9-19/h1-6H,7-9H2,(H,20,21).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 305.74 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 107882965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).