methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate

C31H29ClFNO4 — CID 140763443

IUPACmethyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(=O)c2cc(F)cc(-c3ccc(Cl)cc3C)c2)cc1
InChIInChI=1S/C31H29ClFNO4/c1-20-16-25(32)9-12-28(20)23-17-24(19-26(33)18-23)29(35)13-10-27-11-14-30(36)34(27)15-3-4-21-5-7-22(8-6-21)31(37)38-2/h5-10,12-13,16-19,27H,3-4,11,14-15H2,1-2H3/b13-10+/t27-/m0/s1
InChIKeyMJNCGMSBKOJVIZ-KYGIIIMWSA-N
MW534.03 g/mol
LogP6.60
Rot. Bonds9

About methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate

methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (PubChem CID 140763443) has the molecular formula C31H29ClFNO4 and a molecular weight of 534.03 g/mol. Its IUPAC name is methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
PubChem CID140763443
Molecular FormulaC31H29ClFNO4
Molecular Weight534.03 g/mol
Exact Mass533.18
IUPAC Namemethyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(=O)c2cc(F)cc(-c3ccc(Cl)cc3C)c2)cc1
InChIInChI=1S/C31H29ClFNO4/c1-20-16-25(32)9-12-28(20)23-17-24(19-26(33)18-23)29(35)13-10-27-11-14-30(36)34(27)15-3-4-21-5-7-22(8-6-21)31(37)38-2/h5-10,12-13,16-19,27H,3-4,11,14-15H2,1-2H3/b13-10+/t27-/m0/s1
InChIKeyMJNCGMSBKOJVIZ-KYGIIIMWSA-N
XLogP6.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (CID 140763443) is methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(=O)c2cc(F)cc(-c3ccc(Cl)cc3C)c2)cc1.
What is the InChIKey of methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The InChIKey is MJNCGMSBKOJVIZ-KYGIIIMWSA-N. The full InChI is InChI=1S/C31H29ClFNO4/c1-20-16-25(32)9-12-28(20)23-17-24(19-26(33)18-23)29(35)13-10-27-11-14-30(36)34(27)15-3-4-21-5-7-22(8-6-21)31(37)38-2/h5-10,12-13,16-19,27H,3-4,11,14-15H2,1-2H3/b13-10+/t27-/m0/s1.
What are the key properties of methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate has a molecular weight of 534.03 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2R)-2-[(E)-3-[3-(4-chloro-2-methylphenyl)-5-fluorophenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is sourced from PubChem (CID 140763443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).