2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide

C25H19Cl2N3O4 — CID 162659289

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C25H19Cl2N3O4/c1-33-22-9-5-3-7-18(22)20(12-10-16-6-2-4-8-19(16)27)28-29-24(31)15-30-21-14-17(26)11-13-23(21)34-25(30)32/h2-14H,15H2,1H3,(H,29,31)/b12-10+,28-20+
InChIKeyOTGKIAROBJFHHJ-HLVAAXJRSA-N
MW496.35 g/mol
LogP5.14
Rot. Bonds7

About 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide (PubChem CID 162659289) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
PubChem CID162659289
Molecular FormulaC25H19Cl2N3O4
Molecular Weight496.35 g/mol
Exact Mass495.08
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C25H19Cl2N3O4/c1-33-22-9-5-3-7-18(22)20(12-10-16-6-2-4-8-19(16)27)28-29-24(31)15-30-21-14-17(26)11-13-23(21)34-25(30)32/h2-14H,15H2,1H3,(H,29,31)/b12-10+,28-20+
InChIKeyOTGKIAROBJFHHJ-HLVAAXJRSA-N
XLogP5.14
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(2-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162649991
N-[(E)-[(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162657072
N-[(E)-[(E)-3-(3-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162659179
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
CID 162667149
N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162668149
5-Chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162644577
3-[2-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162646764
3-[2-[3-(2-Chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162647285
5-Chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162647474
5-Chloro-3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162652223
N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162652599
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 162653468

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide (CID 162659289) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide is COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is OTGKIAROBJFHHJ-HLVAAXJRSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c1-33-22-9-5-3-7-18(22)20(12-10-16-6-2-4-8-19(16)27)28-29-24(31)15-30-21-14-17(26)11-13-23(21)34-25(30)32/h2-14H,15H2,1H3,(H,29,31)/b12-10+,28-20+.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 496.35 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 162659289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).