[2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate

C32H24N4O6 — CID 45020507

IUPAC[2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccccc4OC(=O)c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C32H24N4O6/c1-40-26-18-13-23(14-19-26)30-35-36-32(42-30)34-29(38)22-11-16-25(17-12-22)33-28(37)20-15-21-7-5-6-10-27(21)41-31(39)24-8-3-2-4-9-24/h2-20H,1H3,(H,33,37)(H,34,36,38)/b20-15+
InChIKeyZUEBXVFFNIBTCO-HMMYKYKNSA-N
MW560.57 g/mol
LogP5.87
Rot. Bonds9

About [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate

[2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 45020507) has the molecular formula C32H24N4O6 and a molecular weight of 560.57 g/mol. Its IUPAC name is [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID45020507
Molecular FormulaC32H24N4O6
Molecular Weight560.57 g/mol
Exact Mass560.17
IUPAC Name[2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccccc4OC(=O)c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C32H24N4O6/c1-40-26-18-13-23(14-19-26)30-35-36-32(42-30)34-29(38)22-11-16-25(17-12-22)33-28(37)20-15-21-7-5-6-10-27(21)41-31(39)24-8-3-2-4-9-24/h2-20H,1H3,(H,33,37)(H,34,36,38)/b20-15+
InChIKeyZUEBXVFFNIBTCO-HMMYKYKNSA-N
XLogP5.87
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate
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N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975608
[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxo-1-phenylethyl] benzoate
CID 10432772
(E)-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6272686
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17234965
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate
CID 126018308
3-(2-chlorophenyl)-N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 5185539
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43976406
4-[(4-bromobenzoyl)amino]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate (CID 45020507) is [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate is COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccccc4OC(=O)c4ccccc4)cc3)o2)cc1.
What is the InChIKey of [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is ZUEBXVFFNIBTCO-HMMYKYKNSA-N. The full InChI is InChI=1S/C32H24N4O6/c1-40-26-18-13-23(14-19-26)30-35-36-32(42-30)34-29(38)22-11-16-25(17-12-22)33-28(37)20-15-21-7-5-6-10-27(21)41-31(39)24-8-3-2-4-9-24/h2-20H,1H3,(H,33,37)(H,34,36,38)/b20-15+.
What are the key properties of [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?
[2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 560.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 45020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).