N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine

C35H31F2NO4 — CID 160821164

About N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine

N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 160821164) has the molecular formula C35H31F2NO4 and a molecular weight of 567.63 g/mol. Its IUPAC name is N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine
• PubChem CID: 160821164
• Molecular Formula: C35H31F2NO4
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine
• SMILES: COc1ccc(-c2cccc3c2-c2ccc(C4=CC=CCC4(NCc4ccccc4)OC(F)F)cc2CO3)cc1OC
• InChI: InChI=1S/C35H31F2NO4/c1-39-30-17-15-24(20-32(30)40-2)27-11-8-13-31-33(27)28-16-14-25(19-26(28)22-41-31)29-12-6-7-18-35(29,42-34(36)37)38-21-23-9-4-3-5-10-23/h3-17,19-20,34,38H,18,21-22H2,1-2H3
• InChIKey: SFOKGJXNMZBULM-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine?

The IUPAC name of N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine (CID 160821164) is N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine.

What is the SMILES notation for N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine?

The canonical SMILES for N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine is COc1ccc(-c2cccc3c2-c2ccc(C4=CC=CCC4(NCc4ccccc4)OC(F)F)cc2CO3)cc1OC.

What is the InChIKey of N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine?

The InChIKey is SFOKGJXNMZBULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2NO4/c1-39-30-17-15-24(20-32(30)40-2)27-11-8-13-31-33(27)28-16-14-25(19-26(28)22-41-31)29-12-6-7-18-35(29,42-34(36)37)38-21-23-9-4-3-5-10-23/h3-17,19-20,34,38H,18,21-22H2,1-2H3.

What are the key properties of N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine?

N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 567.63 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(difluoromethoxy)-2-[1-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 160821164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).