4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide

C41H46F3NO4 — CID 123266518

About 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide

4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 123266518) has the molecular formula C41H46F3NO4 and a molecular weight of 673.82 g/mol. Its IUPAC name is 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 123266518
• Molecular Formula: C41H46F3NO4
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.34
• IUPAC Name: 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C=CC=C=c1ccc(C(=O)NCCOCC2CC2)c(OC(F)F)c1=CCCC1CCC=C(C(=O)C2=CC=C(C3=CC=C(F)CC3)CC2)CC1
• InChI: InChI=1S/C41H46F3NO4/c1-2-3-8-32-21-24-37(40(47)45-25-26-48-27-29-11-12-29)39(49-41(43)44)36(32)10-5-7-28-6-4-9-33(14-13-28)38(46)34-17-15-30(16-18-34)31-19-22-35(42)23-20-31/h2-3,9-10,15,17,19,21-22,24,28-29,41H,1,4-7,11-14,16,18,20,23,25-27H2,(H,45,47)
• InChIKey: SQNTTWJYFAGEFE-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide (CID 123266518) is 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide is C=CC=C=c1ccc(C(=O)NCCOCC2CC2)c(OC(F)F)c1=CCCC1CCC=C(C(=O)C2=CC=C(C3=CC=C(F)CC3)CC2)CC1.

What is the InChIKey of 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is SQNTTWJYFAGEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3NO4/c1-2-3-8-32-21-24-37(40(47)45-25-26-48-27-29-11-12-29)39(49-41(43)44)36(32)10-5-7-28-6-4-9-33(14-13-28)38(46)34-17-15-30(16-18-34)31-19-22-35(42)23-20-31/h2-3,9-10,15,17,19,21-22,24,28-29,41H,1,4-7,11-14,16,18,20,23,25-27H2,(H,45,47).

What are the key properties of 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide?

4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 673.82 g/mol, XLogP of 8.03, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-buta-1,3-dienylidene-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[3-[4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]cyclohept-4-en-1-yl]propylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123266518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).