2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C18H15ClFNO3 — CID 146081311

IUPAC2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(Cl)cc1F
InChIInChI=1S/C18H15ClFNO3/c1-10-6-14(15(19)8-16(10)20)17(22)21-5-4-11-2-3-12(18(23)24)7-13(11)9-21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)
InChIKeyVZXSNHATKKGXAL-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.68
Rot. Bonds2

About 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 146081311) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID146081311
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(Cl)cc1F
InChIInChI=1S/C18H15ClFNO3/c1-10-6-14(15(19)8-16(10)20)17(22)21-5-4-11-2-3-12(18(23)24)7-13(11)9-21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)
InChIKeyVZXSNHATKKGXAL-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid
CID 4715143
3-(2-Chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 4126158
3-[1-(2-Chloro-6-fluorobenzoyl)piperidin-3-YL]benzoic acid
CID 72892973
3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 122178093
2-(4-Chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid
CID 3008370
2-Methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-6-carboxylic acid
CID 4884178
3-(2-Chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 2826368
2-[3-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
CID 6734950
2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 138004143
5-Chloro-2-{(E)-3-[4-(4-fluoro-benzyl)-2-methyl-piperazin-1-y]-3-oxo-propenyl}-benzoic acid
CID 10070556
5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 10432086
4-[3-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
CID 16730184

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 146081311) is 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cc1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(Cl)cc1F.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is VZXSNHATKKGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-10-6-14(15(19)8-16(10)20)17(22)21-5-4-11-2-3-12(18(23)24)7-13(11)9-21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24).
What are the key properties of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 347.77 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 146081311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).