methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate

C24H19NO4 — CID 13193830

IUPACmethyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H19NO4/c1-29-24(28)19-14-8-9-15-20(19)25-21(23(27)18-12-6-3-7-13-18)16-22(26)17-10-4-2-5-11-17/h2-16,25H,1H3/b21-16-
InChIKeyZQKPHZKMELAEGD-PGMHBOJBSA-N
MW385.42 g/mol
LogP4.53
Rot. Bonds7

About methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate

methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate (PubChem CID 13193830) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate
PubChem CID13193830
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Namemethyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H19NO4/c1-29-24(28)19-14-8-9-15-20(19)25-21(23(27)18-12-6-3-7-13-18)16-22(26)17-10-4-2-5-11-17/h2-16,25H,1H3/b21-16-
InChIKeyZQKPHZKMELAEGD-PGMHBOJBSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate
CID 908598
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate
CID 11751380
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[[(2E)-2-hydroxyiminoacetyl]amino]benzoate
CID 6904179
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate (CID 13193830) is methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate is COC(=O)c1ccccc1N/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate?
The InChIKey is ZQKPHZKMELAEGD-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H19NO4/c1-29-24(28)19-14-8-9-15-20(19)25-21(23(27)18-12-6-3-7-13-18)16-22(26)17-10-4-2-5-11-17/h2-16,25H,1H3/b21-16-.
What are the key properties of methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate?
methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate is sourced from PubChem (CID 13193830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).