N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C30H22ClN3O3 — CID 22786995

About N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22786995) has the molecular formula C30H22ClN3O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22786995
• Molecular Formula: C30H22ClN3O3
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2cccnc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H22ClN3O3/c31-25-13-8-21(9-14-25)19-27(34-29(36)24-6-2-1-3-7-24)30(37)33-26-15-11-23(12-16-26)28(35)17-10-22-5-4-18-32-20-22/h1-20H,(H,33,37)(H,34,36)/b17-10+,27-19-
• InChIKey: BCKXBOXYIWLXAX-XRSANKSGSA-N
• XLogP: 6.04
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.98
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-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22786995) is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2cccnc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The InChIKey is BCKXBOXYIWLXAX-XRSANKSGSA-N. The full InChI is InChI=1S/C30H22ClN3O3/c31-25-13-8-21(9-14-25)19-27(34-29(36)24-6-2-1-3-7-24)30(37)33-26-15-11-23(12-16-26)28(35)17-10-22-5-4-18-32-20-22/h1-20H,(H,33,37)(H,34,36)/b17-10+,27-19-.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 507.98 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).