N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C38H28ClFN2O4 — CID 23094687

About N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 23094687) has the molecular formula C38H28ClFN2O4 and a molecular weight of 631.10 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 23094687
• Molecular Formula: C38H28ClFN2O4
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.17
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H28ClFN2O4/c39-33-12-7-13-34(40)32(33)22-23-36(43)28-16-18-30(19-17-28)41-38(45)35(42-37(44)29-10-5-2-6-11-29)24-26-14-20-31(21-15-26)46-25-27-8-3-1-4-9-27/h1-24H,25H2,(H,41,45)(H,42,44)/b23-22+,35-24-
• InChIKey: LCHBJUOGVUXANB-QCIQXXLZSA-N
• XLogP: 8.36
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	8.36
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)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 23094687) is N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is LCHBJUOGVUXANB-QCIQXXLZSA-N. The full InChI is InChI=1S/C38H28ClFN2O4/c39-33-12-7-13-34(40)32(33)22-23-36(43)28-16-18-30(19-17-28)41-38(45)35(42-37(44)29-10-5-2-6-11-29)24-26-14-20-31(21-15-26)46-25-27-8-3-1-4-9-27/h1-24H,25H2,(H,41,45)(H,42,44)/b23-22+,35-24-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 631.10 g/mol, XLogP of 8.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).