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

C19H19NO4 — CID 119196122

IUPAC2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c1
InChIInChI=1S/C19H19NO4/c1-2-24-16-9-5-8-14(10-16)18(21)20-12-15-7-4-3-6-13(15)11-17(20)19(22)23/h3-10,17H,2,11-12H2,1H3,(H,22,23)
InChIKeyJZTCEPRYXUNDAX-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.74
Rot. Bonds4

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

2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196122) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196122
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c1
InChIInChI=1S/C19H19NO4/c1-2-24-16-9-5-8-14(10-16)18(21)20-12-15-7-4-3-6-13(15)11-17(20)19(22)23/h3-10,17H,2,11-12H2,1H3,(H,22,23)
InChIKeyJZTCEPRYXUNDAX-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195898
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702364
(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 91299328
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196122) is 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c1.
What is the InChIKey of 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JZTCEPRYXUNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-24-16-9-5-8-14(10-16)18(21)20-12-15-7-4-3-6-13(15)11-17(20)19(22)23/h3-10,17H,2,11-12H2,1H3,(H,22,23).
What are the key properties of 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).