N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C27H26Cl2N2O3 — CID 2327202

About N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2327202) has the molecular formula C27H26Cl2N2O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 2327202
• Molecular Formula: C27H26Cl2N2O3
• Molecular Weight: 497.42 g/mol
• Exact Mass: 496.13
• IUPAC Name: N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C27H26Cl2N2O3/c1-17-7-9-18(10-8-17)26(32)31-24(27(33)30-20-5-3-2-4-6-20)16-21-12-14-25(34-21)19-11-13-22(28)23(29)15-19/h7-16,20H,2-6H2,1H3,(H,30,33)(H,31,32)/b24-16+
• InChIKey: LUEBHUVSXSAFFB-LFVJCYFKSA-N
• XLogP: 6.78
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2327202) is N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is LUEBHUVSXSAFFB-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3/c1-17-7-9-18(10-8-17)26(32)31-24(27(33)30-20-5-3-2-4-6-20)16-21-12-14-25(34-21)19-11-13-22(28)23(29)15-19/h7-16,20H,2-6H2,1H3,(H,30,33)(H,31,32)/b24-16+.

What are the key properties of N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 497.42 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2327202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).