(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide

C38H28Cl2F2N2O4 — CID 135254864

IUPAC(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(=O)/C(=C/c1cc(Cl)cc(/C=C(\C)C(=O)NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2F)c1)c1ccccc1
InChIInChI=1S/C38H28Cl2F2N2O4/c1-22(2)35(45)43-37(47)32(27-7-5-4-6-8-27)20-26-16-25(17-29(40)18-26)15-23(3)36(46)44-38(48)33(19-24-9-11-28(39)12-10-24)31-14-13-30(41)21-34(31)42/h4-21H,1H2,2-3H3,(H,43,45,47)(H,44,46,48)/b23-15+,32-20+,33-19+
InChIKeyVOUNRKYBGJONDR-BVDZQYGOSA-N
MW685.55 g/mol
LogP8.32
Rot. Bonds9

About (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide

(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide (PubChem CID 135254864) has the molecular formula C38H28Cl2F2N2O4 and a molecular weight of 685.55 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide
PubChem CID135254864
Molecular FormulaC38H28Cl2F2N2O4
Molecular Weight685.55 g/mol
Exact Mass684.14
IUPAC Name(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(=O)/C(=C/c1cc(Cl)cc(/C=C(\C)C(=O)NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2F)c1)c1ccccc1
InChIInChI=1S/C38H28Cl2F2N2O4/c1-22(2)35(45)43-37(47)32(27-7-5-4-6-8-27)20-26-16-25(17-29(40)18-26)15-23(3)36(46)44-38(48)33(19-24-9-11-28(39)12-10-24)31-14-13-30(41)21-34(31)42/h4-21H,1H2,2-3H3,(H,43,45,47)(H,44,46,48)/b23-15+,32-20+,33-19+
InChIKeyVOUNRKYBGJONDR-BVDZQYGOSA-N
XLogP8.32
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.55
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide
CID 155177086
(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)-N-[(E)-3-phenylprop-2-enyl]prop-2-enamide;uranium
CID 155704139
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one
CID 59347721
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
4-chloro-1-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-2-fluorobenzene
CID 58006826
(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5388476
(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
(E)-N-(4-chloro-2-methylphenyl)-2,3-diphenylprop-2-enamide
CID 19174131
N-(2-fluoro-5-methylphenyl)-2,3-diphenylprop-2-enamide
CID 4565641

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide (CID 135254864) is (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(=O)/C(=C/c1cc(Cl)cc(/C=C(\C)C(=O)NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2F)c1)c1ccccc1.
What is the InChIKey of (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide?
The InChIKey is VOUNRKYBGJONDR-BVDZQYGOSA-N. The full InChI is InChI=1S/C38H28Cl2F2N2O4/c1-22(2)35(45)43-37(47)32(27-7-5-4-6-8-27)20-26-16-25(17-29(40)18-26)15-23(3)36(46)44-38(48)33(19-24-9-11-28(39)12-10-24)31-14-13-30(41)21-34(31)42/h4-21H,1H2,2-3H3,(H,43,45,47)(H,44,46,48)/b23-15+,32-20+,33-19+.
What are the key properties of (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide?
(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide has a molecular weight of 685.55 g/mol, XLogP of 8.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide is sourced from PubChem (CID 135254864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).