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

C31H27ClF3NO4 — CID 140763467

IUPACmethyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(=O)c2cccc(-c3ccc(Cl)cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C31H27ClF3NO4/c1-40-30(39)21-9-7-20(8-10-21)4-3-17-36-25(13-16-29(36)38)12-15-28(37)23-6-2-5-22(18-23)26-14-11-24(32)19-27(26)31(33,34)35/h2,5-12,14-15,18-19,25H,3-4,13,16-17H2,1H3/b15-12+/t25-/m0/s1
InChIKeyWLZHEJFDLKWVFL-FHWWYNCCSA-N
MW570.01 g/mol
LogP7.18
Rot. Bonds9

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

methyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (PubChem CID 140763467) has the molecular formula C31H27ClF3NO4 and a molecular weight of 570.01 g/mol. Its IUPAC name is methyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
PubChem CID140763467
Molecular FormulaC31H27ClF3NO4
Molecular Weight570.01 g/mol
Exact Mass569.16
IUPAC Namemethyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(=O)c2cccc(-c3ccc(Cl)cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C31H27ClF3NO4/c1-40-30(39)21-9-7-20(8-10-21)4-3-17-36-25(13-16-29(36)38)12-15-28(37)23-6-2-5-22(18-23)26-14-11-24(32)19-27(26)31(33,34)35/h2,5-12,14-15,18-19,25H,3-4,13,16-17H2,1H3/b15-12+/t25-/m0/s1
InChIKeyWLZHEJFDLKWVFL-FHWWYNCCSA-N
XLogP7.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.01
LogP ≤ 57.18
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-(trifluoromethyl)phenyl]phenyl]-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-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (CID 140763467) is methyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-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-(trifluoromethyl)phenyl]phenyl]-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-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(=O)c2cccc(-c3ccc(Cl)cc3C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The InChIKey is WLZHEJFDLKWVFL-FHWWYNCCSA-N. The full InChI is InChI=1S/C31H27ClF3NO4/c1-40-30(39)21-9-7-20(8-10-21)4-3-17-36-25(13-16-29(36)38)12-15-28(37)23-6-2-5-22(18-23)26-14-11-24(32)19-27(26)31(33,34)35/h2,5-12,14-15,18-19,25H,3-4,13,16-17H2,1H3/b15-12+/t25-/m0/s1.
What are the key properties of methyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
methyl 4-[3-[(2R)-2-[(E)-3-[3-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate has a molecular weight of 570.01 g/mol, XLogP of 7.18, 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-(trifluoromethyl)phenyl]phenyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is sourced from PubChem (CID 140763467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).