2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H14ClNO3 — CID 16779266

IUPAC2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c18-14-7-5-11(6-8-14)16(20)19-10-13-4-2-1-3-12(13)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)
InChIKeyPMPCBDXNSJAGKE-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 16779266) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID16779266
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c18-14-7-5-11(6-8-14)16(20)19-10-13-4-2-1-3-12(13)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)
InChIKeyPMPCBDXNSJAGKE-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
(3R)-2-[4-(1H-pyrrole-3-carbonyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702328
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
2-[4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196005
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781
2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195995
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 16779266) is 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PMPCBDXNSJAGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-14-7-5-11(6-8-14)16(20)19-10-13-4-2-1-3-12(13)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22).
What are the key properties of 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 16779266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).