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

C32H24ClFN2O3 — CID 23094539

IUPACN-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3c(F)cccc3Cl)cc2)c1
InChIInChI=1S/C32H24ClFN2O3/c1-21-7-5-8-22(19-21)20-29(36-31(38)24-9-3-2-4-10-24)32(39)35-25-15-13-23(14-16-25)30(37)18-17-26-27(33)11-6-12-28(26)34/h2-20H,1H3,(H,35,39)(H,36,38)/b18-17+,29-20-
InChIKeyAYTBUWROILPUMF-CDRRBFTGSA-N
MW539.01 g/mol
LogP7.09
Rot. Bonds8

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

N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23094539) has the molecular formula C32H24ClFN2O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID23094539
Molecular FormulaC32H24ClFN2O3
Molecular Weight539.01 g/mol
Exact Mass538.15
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3c(F)cccc3Cl)cc2)c1
InChIInChI=1S/C32H24ClFN2O3/c1-21-7-5-8-22(19-21)20-29(36-31(38)24-9-3-2-4-10-24)32(39)35-25-15-13-23(14-16-25)30(37)18-17-26-27(33)11-6-12-28(26)34/h2-20H,1H3,(H,35,39)(H,36,38)/b18-17+,29-20-
InChIKeyAYTBUWROILPUMF-CDRRBFTGSA-N
XLogP7.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 57.09
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-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094724
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787266
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
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786962
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-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094687
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787273
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22786884
N-[(Z)-1-(4-bromophenyl)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094768
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787347
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094552
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786869

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 23094539) is N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-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]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3c(F)cccc3Cl)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AYTBUWROILPUMF-CDRRBFTGSA-N. The full InChI is InChI=1S/C32H24ClFN2O3/c1-21-7-5-8-22(19-21)20-29(36-31(38)24-9-3-2-4-10-24)32(39)35-25-15-13-23(14-16-25)30(37)18-17-26-27(33)11-6-12-28(26)34/h2-20H,1H3,(H,35,39)(H,36,38)/b18-17+,29-20-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 539.01 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).