(E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione

C23H18ClNO2 — CID 177478148

IUPAC(E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione
SMILESO=C(/C=C(/NCc1ccccc1Cl)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18ClNO2/c24-20-14-8-7-13-19(20)16-25-21(23(27)18-11-5-2-6-12-18)15-22(26)17-9-3-1-4-10-17/h1-15,25H,16H2/b21-15+
InChIKeyDEJNCFVOTZDVBA-RCCKNPSSSA-N
MW375.86 g/mol
LogP5.08
Rot. Bonds7

About (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione

(E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione (PubChem CID 177478148) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione
PubChem CID177478148
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name(E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione
SMILESO=C(/C=C(/NCc1ccccc1Cl)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18ClNO2/c24-20-14-8-7-13-19(20)16-25-21(23(27)18-11-5-2-6-12-18)15-22(26)17-9-3-1-4-10-17/h1-15,25H,16H2/b21-15+
InChIKeyDEJNCFVOTZDVBA-RCCKNPSSSA-N
XLogP5.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
2-benzamido-N-[(2-chlorophenyl)methyl]benzamide
CID 9400943
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090198
3-[(2-chlorophenyl)methyl]-1,1-diphenylurea
CID 134110940
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
4-amino-N-[(2-chlorophenyl)methyl]butanamide
CID 22692149
N-[(2-chlorophenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 110600760

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione?
The IUPAC name of (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione (CID 177478148) is (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione is O=C(/C=C(/NCc1ccccc1Cl)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione?
The InChIKey is DEJNCFVOTZDVBA-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H18ClNO2/c24-20-14-8-7-13-19(20)16-25-21(23(27)18-11-5-2-6-12-18)15-22(26)17-9-3-1-4-10-17/h1-15,25H,16H2/b21-15+.
What are the key properties of (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione?
(E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione has a molecular weight of 375.86 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-chlorophenyl)methylamino]-1,4-diphenylbut-2-ene-1,4-dione is sourced from PubChem (CID 177478148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).