2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid

C18H14ClNO3 — CID 4618006

IUPAC2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
SMILESC=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c1-2-4-15-13-5-3-6-14(18(22)23)16(13)17(21)20(15)12-9-7-11(19)8-10-12/h2-3,5-10,15H,1,4H2,(H,22,23)
InChIKeyNVYPJEQSYTXDEQ-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.32
Rot. Bonds4

About 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid

2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid (PubChem CID 4618006) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
PubChem CID4618006
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
SMILESC=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c1-2-4-15-13-5-3-6-14(18(22)23)16(13)17(21)20(15)12-9-7-11(19)8-10-12/h2-3,5-10,15H,1,4H2,(H,22,23)
InChIKeyNVYPJEQSYTXDEQ-UHFFFAOYSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid (CID 4618006) is 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid is C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The InChIKey is NVYPJEQSYTXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-2-4-15-13-5-3-6-14(18(22)23)16(13)17(21)20(15)12-9-7-11(19)8-10-12/h2-3,5-10,15H,1,4H2,(H,22,23).
What are the key properties of 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 4618006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).