N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide

C40H30ClN3O8S — CID 99679685

About N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679685) has the molecular formula C40H30ClN3O8S and a molecular weight of 748.21 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679685
• Molecular Formula: C40H30ClN3O8S
• Molecular Weight: 748.21 g/mol
• Exact Mass: 747.14
• IUPAC Name: N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)c2)cc2c1OCO2
• InChI: InChI=1S/C40H30ClN3O8S/c1-49-33-19-24(20-34-37(33)51-23-50-34)18-32(43-38(46)25-6-3-2-4-7-25)39(47)42-27-8-5-9-31(21-27)53-35-22-36(45)44(40(35)48)28-12-16-30(17-13-28)52-29-14-10-26(41)11-15-29/h2-21,35H,22-23H2,1H3,(H,42,47)(H,43,46)/b32-18-/t35-/m1/s1
• InChIKey: MGKFNSAWKHHEPL-QBXSFHPBSA-N
• XLogP: 7.70
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.21
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 99679685) is N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)c2)cc2c1OCO2.

What is the InChIKey of N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MGKFNSAWKHHEPL-QBXSFHPBSA-N. The full InChI is InChI=1S/C40H30ClN3O8S/c1-49-33-19-24(20-34-37(33)51-23-50-34)18-32(43-38(46)25-6-3-2-4-7-25)39(47)42-27-8-5-9-31(21-27)53-35-22-36(45)44(40(35)48)28-12-16-30(17-13-28)52-29-14-10-26(41)11-15-29/h2-21,35H,22-23H2,1H3,(H,42,47)(H,43,46)/b32-18-/t35-/m1/s1.

What are the key properties of N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 748.21 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).