N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C37H30N2O6 — CID 124653344

About N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124653344) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 124653344
• Molecular Formula: C37H30N2O6
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4OC)o3)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C37H30N2O6/c1-43-29-12-8-9-25(23-29)15-21-33(40)26-16-18-28(19-17-26)38-37(42)32(39-36(41)27-10-4-3-5-11-27)24-30-20-22-35(45-30)31-13-6-7-14-34(31)44-2/h3-24H,1-2H3,(H,38,42)(H,39,41)/b21-15+,32-24-
• InChIKey: RORSIPRXOIAIOC-QHCQKCTMSA-N
• XLogP: 7.27
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 124653344) is N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4OC)o3)NC(=O)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RORSIPRXOIAIOC-QHCQKCTMSA-N. The full InChI is InChI=1S/C37H30N2O6/c1-43-29-12-8-9-25(23-29)15-21-33(40)26-16-18-28(19-17-26)38-37(42)32(39-36(41)27-10-4-3-5-11-27)24-30-20-22-35(45-30)31-13-6-7-14-34(31)44-2/h3-24H,1-2H3,(H,38,42)(H,39,41)/b21-15+,32-24-.

What are the key properties of N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 598.66 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124653344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).