methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate

C21H20FNO4 — CID 169003735

IUPACmethyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H20FNO4/c1-4-11-21(20(25)27-3)18-10-7-15(22)12-17(18)19(24)23(21)13-14-5-8-16(26-2)9-6-14/h4-10,12H,1,11,13H2,2-3H3/t21-/m0/s1
InChIKeyNIGDQNHEXPAJQD-NRFANRHFSA-N
MW369.39 g/mol
LogP3.43
Rot. Bonds6

About methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate

methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (PubChem CID 169003735) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
PubChem CID169003735
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Namemethyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H20FNO4/c1-4-11-21(20(25)27-3)18-10-7-15(22)12-17(18)19(24)23(21)13-14-5-8-16(26-2)9-6-14/h4-10,12H,1,11,13H2,2-3H3/t21-/m0/s1
InChIKeyNIGDQNHEXPAJQD-NRFANRHFSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-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 (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The IUPAC name of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (CID 169003735) is methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.
What is the SMILES notation for methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The canonical SMILES for methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is C=CC[C@@]1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The InChIKey is NIGDQNHEXPAJQD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-4-11-21(20(25)27-3)18-10-7-15(22)12-17(18)19(24)23(21)13-14-5-8-16(26-2)9-6-14/h4-10,12H,1,11,13H2,2-3H3/t21-/m0/s1.
What are the key properties of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is sourced from PubChem (CID 169003735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).