methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate

C19H17NO3 — CID 5100549

IUPACmethyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate
SMILESC=CCC1c2cccc(C(=O)OC)c2C(=O)N1c1ccccc1
InChIInChI=1S/C19H17NO3/c1-3-8-16-14-11-7-12-15(19(22)23-2)17(14)18(21)20(16)13-9-5-4-6-10-13/h3-7,9-12,16H,1,8H2,2H3
InChIKeyNBGONZKSRPZVGI-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate

methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate (PubChem CID 5100549) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate
PubChem CID5100549
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate
SMILESC=CCC1c2cccc(C(=O)OC)c2C(=O)N1c1ccccc1
InChIInChI=1S/C19H17NO3/c1-3-8-16-14-11-7-12-15(19(22)23-2)17(14)18(21)20(16)13-9-5-4-6-10-13/h3-7,9-12,16H,1,8H2,2H3
InChIKeyNBGONZKSRPZVGI-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate 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 methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate?
The IUPAC name of methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate (CID 5100549) is methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate?
The canonical SMILES for methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate is C=CCC1c2cccc(C(=O)OC)c2C(=O)N1c1ccccc1.
What is the InChIKey of methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate?
The InChIKey is NBGONZKSRPZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-8-16-14-11-7-12-15(19(22)23-2)17(14)18(21)20(16)13-9-5-4-6-10-13/h3-7,9-12,16H,1,8H2,2H3.
What are the key properties of methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate?
methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-phenyl-1-prop-2-enyl-1H-isoindole-4-carboxylate is sourced from PubChem (CID 5100549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).