2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid

C18H13Cl2NO4 — CID 14935353

IUPAC2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C18H13Cl2NO4/c19-14-6-5-10(7-15(14)20)9-21-17(24)12-4-2-1-3-11(12)13(18(21)25)8-16(22)23/h1-7,13H,8-9H2,(H,22,23)
InChIKeyKVZKBCUOMLTYGQ-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid

2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid (PubChem CID 14935353) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
PubChem CID14935353
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C18H13Cl2NO4/c19-14-6-5-10(7-15(14)20)9-21-17(24)12-4-2-1-3-11(12)13(18(21)25)8-16(22)23/h1-7,13H,8-9H2,(H,22,23)
InChIKeyKVZKBCUOMLTYGQ-UHFFFAOYSA-N
XLogP3.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid (CID 14935353) is 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The InChIKey is KVZKBCUOMLTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c19-14-6-5-10(7-15(14)20)9-21-17(24)12-4-2-1-3-11(12)13(18(21)25)8-16(22)23/h1-7,13H,8-9H2,(H,22,23).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid has a molecular weight of 378.21 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 14935353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).