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

C31H21Cl2FN2O3 — CID 22786896

IUPACN-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C31H21Cl2FN2O3/c32-25-10-5-4-9-22(25)19-28(36-30(38)21-7-2-1-3-8-21)31(39)35-23-15-13-20(14-16-23)29(37)18-17-24-26(33)11-6-12-27(24)34/h1-19H,(H,35,39)(H,36,38)/b18-17+,28-19-
InChIKeyCKOSNZUJOFBQCC-FYWJNZCMSA-N
MW559.42 g/mol
LogP7.44
Rot. Bonds8

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

N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22786896) has the molecular formula C31H21Cl2FN2O3 and a molecular weight of 559.42 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-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-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22786896
Molecular FormulaC31H21Cl2FN2O3
Molecular Weight559.42 g/mol
Exact Mass558.09
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C31H21Cl2FN2O3/c32-25-10-5-4-9-22(25)19-28(36-30(38)21-7-2-1-3-8-21)31(39)35-23-15-13-20(14-16-23)29(37)18-17-24-26(33)11-6-12-27(24)34/h1-19H,(H,35,39)(H,36,38)/b18-17+,28-19-
InChIKeyCKOSNZUJOFBQCC-FYWJNZCMSA-N
XLogP7.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 57.44
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)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094539
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)-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-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
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)-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-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787146
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
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)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786910
N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786988

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-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-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22786896) is N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CKOSNZUJOFBQCC-FYWJNZCMSA-N. The full InChI is InChI=1S/C31H21Cl2FN2O3/c32-25-10-5-4-9-22(25)19-28(36-30(38)21-7-2-1-3-8-21)31(39)35-23-15-13-20(14-16-23)29(37)18-17-24-26(33)11-6-12-27(24)34/h1-19H,(H,35,39)(H,36,38)/b18-17+,28-19-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 559.42 g/mol, XLogP of 7.44, 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-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).