N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide

C27H21Cl2N3O3 — CID 33053804

About N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 33053804) has the molecular formula C27H21Cl2N3O3 and a molecular weight of 506.39 g/mol. Its IUPAC name is N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 33053804
• Molecular Formula: C27H21Cl2N3O3
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.10
• IUPAC Name: N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCc2ccncc2)cc1
• InChI: InChI=1S/C27H21Cl2N3O3/c1-17-2-4-19(5-3-17)26(33)32-24(27(34)31-16-18-10-12-30-13-11-18)15-21-7-9-25(35-21)22-14-20(28)6-8-23(22)29/h2-15H,16H2,1H3,(H,31,34)(H,32,33)/b24-15-
• InChIKey: LOPFVCHGGHJNCC-IWIPYMOSSA-N
• XLogP: 6.04
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide (CID 33053804) is N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCc2ccncc2)cc1.

What is the InChIKey of N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is LOPFVCHGGHJNCC-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H21Cl2N3O3/c1-17-2-4-19(5-3-17)26(33)32-24(27(34)31-16-18-10-12-30-13-11-18)15-21-7-9-25(35-21)22-14-20(28)6-8-23(22)29/h2-15H,16H2,1H3,(H,31,34)(H,32,33)/b24-15-.

What are the key properties of N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?

N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 506.39 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 33053804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).