1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H40F2N2O5 — CID 144556145

About 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 144556145) has the molecular formula C35H40F2N2O5 and a molecular weight of 606.71 g/mol. Its IUPAC name is 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 144556145
• Molecular Formula: C35H40F2N2O5
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.29
• IUPAC Name: 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCC/C=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)C1=CC(OC)=C(OCC)CC1(C)C
• InChI: InChI=1S/C35H40F2N2O5/c1-6-8-9-10-11-28(26-21-30(42-5)31(43-7-2)22-34(26,3)4)44-29-17-16-25(20-27(29)37)39-33(41)35(18-19-35)32(40)38-24-14-12-23(36)13-15-24/h9-17,20-21H,6-8,18-19,22H2,1-5H3,(H,38,40)(H,39,41)/b10-9+,28-11+
• InChIKey: DDWUMUCYCVPOBN-DYPIPJAZSA-N
• XLogP: 8.19
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 144556145) is 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCC/C=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)C1=CC(OC)=C(OCC)CC1(C)C.

What is the InChIKey of 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is DDWUMUCYCVPOBN-DYPIPJAZSA-N. The full InChI is InChI=1S/C35H40F2N2O5/c1-6-8-9-10-11-28(26-21-30(42-5)31(43-7-2)22-34(26,3)4)44-29-17-16-25(20-27(29)37)39-33(41)35(18-19-35)32(40)38-24-14-12-23(36)13-15-24/h9-17,20-21H,6-8,18-19,22H2,1-5H3,(H,38,40)(H,39,41)/b10-9+,28-11+.

What are the key properties of 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 606.71 g/mol, XLogP of 8.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 144556145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).