methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate

C18H15NO5 — CID 908598

IUPACmethyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)C=C(O)c1ccccc1
InChIInChI=1S/C18H15NO5/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16(21)11-15(20)12-7-3-2-4-8-12/h2-11,20H,1H3,(H,19,22)
InChIKeyCZDVMFQSQUQIOK-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate

methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate (PubChem CID 908598) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate
PubChem CID908598
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namemethyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)C=C(O)c1ccccc1
InChIInChI=1S/C18H15NO5/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16(21)11-15(20)12-7-3-2-4-8-12/h2-11,20H,1H3,(H,19,22)
InChIKeyCZDVMFQSQUQIOK-UHFFFAOYSA-N
XLogP2.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 82127719
methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate
CID 13193830
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371
methyl 2-[[2-(N-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512391
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate
CID 11751380

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate (CID 908598) is methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)C=C(O)c1ccccc1.
What is the InChIKey of methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate?
The InChIKey is CZDVMFQSQUQIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16(21)11-15(20)12-7-3-2-4-8-12/h2-11,20H,1H3,(H,19,22).
What are the key properties of methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate?
methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate has a molecular weight of 325.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate is sourced from PubChem (CID 908598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).