2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid

C19H15Cl2NO4 — CID 14935354

IUPAC2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCC1(CC(=O)O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H15Cl2NO4/c1-19(9-16(23)24)13-5-3-2-4-12(13)17(25)22(18(19)26)10-11-6-7-14(20)15(21)8-11/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyUFDGEHUINTXBOY-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.91
Rot. Bonds4

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

2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid (PubChem CID 14935354) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid
PubChem CID14935354
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCC1(CC(=O)O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H15Cl2NO4/c1-19(9-16(23)24)13-5-3-2-4-12(13)17(25)22(18(19)26)10-11-6-7-14(20)15(21)8-11/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyUFDGEHUINTXBOY-UHFFFAOYSA-N
XLogP3.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid (CID 14935354) is 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid is CC1(CC(=O)O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The InChIKey is UFDGEHUINTXBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c1-19(9-16(23)24)13-5-3-2-4-12(13)17(25)22(18(19)26)10-11-6-7-14(20)15(21)8-11/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
2-[2-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid has a molecular weight of 392.24 g/mol, XLogP of 3.91, 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]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid is sourced from PubChem (CID 14935354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).