N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide

C33H39NO5 — CID 21046712

About N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide

N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide (PubChem CID 21046712) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide
• PubChem CID: 21046712
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide
• SMILES: C=CCC(NC(=O)c1ccc(C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)o1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H39NO5/c1-9-10-25(21-11-12-26(37-7)29(18-21)38-8)34-31(36)28-14-13-27(39-28)30(35)22-19-24-23(17-20(22)2)32(3,4)15-16-33(24,5)6/h9,11-14,17-19,25H,1,10,15-16H2,2-8H3,(H,34,36)
• InChIKey: BRZLFGUPOYPQTC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide?

The IUPAC name of N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide (CID 21046712) is N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide.

What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide?

The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide is C=CCC(NC(=O)c1ccc(C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)o1)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide?

The InChIKey is BRZLFGUPOYPQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-9-10-25(21-11-12-26(37-7)29(18-21)38-8)34-31(36)28-14-13-27(39-28)30(35)22-19-24-23(17-20(22)2)32(3,4)15-16-33(24,5)6/h9,11-14,17-19,25H,1,10,15-16H2,2-8H3,(H,34,36).

What are the key properties of N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide?

N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide has a molecular weight of 529.68 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dimethoxyphenyl)but-3-enyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carboxamide is sourced from PubChem (CID 21046712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).