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

C31H21Cl3N2O3 — CID 22787082

IUPACN-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C31H21Cl3N2O3/c32-24-14-10-23(27(34)19-24)18-28(36-30(38)22-7-2-1-3-8-22)31(39)35-25-15-11-21(12-16-25)29(37)17-13-20-6-4-5-9-26(20)33/h1-19H,(H,35,39)(H,36,38)/b17-13+,28-18-
InChIKeyJZCHHQVQKUVXOB-AIMWJQLZSA-N
MW575.88 g/mol
LogP7.95
Rot. Bonds8

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

N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787082) has the molecular formula C31H21Cl3N2O3 and a molecular weight of 575.88 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787082
Molecular FormulaC31H21Cl3N2O3
Molecular Weight575.88 g/mol
Exact Mass574.06
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C31H21Cl3N2O3/c32-24-14-10-23(27(34)19-24)18-28(36-30(38)22-7-2-1-3-8-22)31(39)35-25-15-11-21(12-16-25)29(37)17-13-20-6-4-5-9-26(20)33/h1-19H,(H,35,39)(H,36,38)/b17-13+,28-18-
InChIKeyJZCHHQVQKUVXOB-AIMWJQLZSA-N
XLogP7.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 57.95
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-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786976
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787716
N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094730
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787105
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787346
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)-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)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094614
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786919
N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094507
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)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787146

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JZCHHQVQKUVXOB-AIMWJQLZSA-N. The full InChI is InChI=1S/C31H21Cl3N2O3/c32-24-14-10-23(27(34)19-24)18-28(36-30(38)22-7-2-1-3-8-22)31(39)35-25-15-11-21(12-16-25)29(37)17-13-20-6-4-5-9-26(20)33/h1-19H,(H,35,39)(H,36,38)/b17-13+,28-18-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 575.88 g/mol, XLogP of 7.95, 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-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).