(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide

C31H22Cl4N2O2 — CID 6184980

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C31H22Cl4N2O2/c32-24-9-5-22(28(34)18-24)7-15-30(38)36-26-11-1-20(2-12-26)17-21-3-13-27(14-4-21)37-31(39)16-8-23-6-10-25(33)19-29(23)35/h1-16,18-19H,17H2,(H,36,38)(H,37,39)/b15-7+,16-8+
InChIKeyLCTYTRSEZDDQIW-BGPOSVGRSA-N
MW596.34 g/mol
LogP9.19
Rot. Bonds8

About (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide (PubChem CID 6184980) has the molecular formula C31H22Cl4N2O2 and a molecular weight of 596.34 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
PubChem CID6184980
Molecular FormulaC31H22Cl4N2O2
Molecular Weight596.34 g/mol
Exact Mass594.04
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C31H22Cl4N2O2/c32-24-9-5-22(28(34)18-24)7-15-30(38)36-26-11-1-20(2-12-26)17-21-3-13-27(14-4-21)37-31(39)16-8-23-6-10-25(33)19-29(23)35/h1-16,18-19H,17H2,(H,36,38)(H,37,39)/b15-7+,16-8+
InChIKeyLCTYTRSEZDDQIW-BGPOSVGRSA-N
XLogP9.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.34
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
3-(2,4-dichlorophenyl)-N-pyridin-1-ium-4-ylprop-2-enamide
CID 4745023
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 1348173
(E)-N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 21371931
(E)-3-(2,4-dichlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 6115822
(E)-3-(2,4-dichlorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 872620
(E)-3-(2,4-dichlorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9107077
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide (CID 6184980) is (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide?
The InChIKey is LCTYTRSEZDDQIW-BGPOSVGRSA-N. The full InChI is InChI=1S/C31H22Cl4N2O2/c32-24-9-5-22(28(34)18-24)7-15-30(38)36-26-11-1-20(2-12-26)17-21-3-13-27(14-4-21)37-31(39)16-8-23-6-10-25(33)19-29(23)35/h1-16,18-19H,17H2,(H,36,38)(H,37,39)/b15-7+,16-8+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide has a molecular weight of 596.34 g/mol, XLogP of 9.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 6184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).