N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C32H25FN2O3 — CID 22787555

IUPACN-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H25FN2O3/c1-22-11-13-23(14-12-22)15-20-30(36)24-16-18-27(19-17-24)34-32(38)29(21-26-9-5-6-10-28(26)33)35-31(37)25-7-3-2-4-8-25/h2-21H,1H3,(H,34,38)(H,35,37)/b20-15+,29-21-
InChIKeyHDYCIQUESYZBCQ-CGLLHNDUSA-N
MW504.56 g/mol
LogP6.44
Rot. Bonds8

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

N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787555) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787555
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC NameN-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H25FN2O3/c1-22-11-13-23(14-12-22)15-20-30(36)24-16-18-27(19-17-24)34-32(38)29(21-26-9-5-6-10-28(26)33)35-31(37)25-7-3-2-4-8-25/h2-21H,1H3,(H,34,38)(H,35,37)/b20-15+,29-21-
InChIKeyHDYCIQUESYZBCQ-CGLLHNDUSA-N
XLogP6.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786988
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22787654
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094515
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787529
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786862
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094587
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787535
N-[(Z)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094717
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787025
N-[(Z)-3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094519
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094668
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22786896

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787555) is N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HDYCIQUESYZBCQ-CGLLHNDUSA-N. The full InChI is InChI=1S/C32H25FN2O3/c1-22-11-13-23(14-12-22)15-20-30(36)24-16-18-27(19-17-24)34-32(38)29(21-26-9-5-6-10-28(26)33)35-31(37)25-7-3-2-4-8-25/h2-21H,1H3,(H,34,38)(H,35,37)/b20-15+,29-21-.
What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 504.56 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).