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

C19H17NO4 — CID 756112

IUPAC(1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
SMILESC=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1
InChIInChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1
InChIKeyPDSXXDOIHKJRKJ-INIZCTEOSA-N
MW323.35 g/mol
LogP3.67
Rot. Bonds5

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

(1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid (PubChem CID 756112) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
PubChem CID756112
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
SMILESC=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1
InChIInChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1
InChIKeyPDSXXDOIHKJRKJ-INIZCTEOSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-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-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
CID 25267010
2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
CID 25267014
1-Allyl-2-(3-methoxyphenyl)-3-oxo-4-isoindolinecarboxylic acid
CID 2943611
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309875
2-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 164628184
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-isoindol-1-one
CID 3688143
Isopropyl 2-(4-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylate
CID 763397
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(3-methoxyphenyl)benzamide
CID 2115361
3-{5-[(3-methoxybenzoyl)amino]-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}propanoic acid
CID 2233278

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The IUPAC name of (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid (CID 756112) is (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The canonical SMILES for (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid is C=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1.
What is the InChIKey of (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The InChIKey is PDSXXDOIHKJRKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
(1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 756112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).