methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate

C22H21ClFNO4 — CID 46102419

IUPACmethyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)C1C=CC(NC(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C22H21ClFNO4/c1-28-17-8-4-13(5-9-17)20(22(27)29-2)14-3-7-16(11-14)25-21(26)18-12-15(23)6-10-19(18)24/h3-10,12,14,16,20H,11H2,1-2H3,(H,25,26)
InChIKeyAWCBFJSKUHVGMZ-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.12
Rot. Bonds6

About methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate

methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate (PubChem CID 46102419) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
PubChem CID46102419
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Namemethyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)C1C=CC(NC(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C22H21ClFNO4/c1-28-17-8-4-13(5-9-17)20(22(27)29-2)14-3-7-16(11-14)25-21(26)18-12-15(23)6-10-19(18)24/h3-10,12,14,16,20H,11H2,1-2H3,(H,25,26)
InChIKeyAWCBFJSKUHVGMZ-UHFFFAOYSA-N
XLogP4.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate 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 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate (CID 46102419) is methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate is COC(=O)C(c1ccc(OC)cc1)C1C=CC(NC(=O)c2cc(Cl)ccc2F)C1.
What is the InChIKey of methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The InChIKey is AWCBFJSKUHVGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-28-17-8-4-13(5-9-17)20(22(27)29-2)14-3-7-16(11-14)25-21(26)18-12-15(23)6-10-19(18)24/h3-10,12,14,16,20H,11H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate has a molecular weight of 417.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 46102419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).