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

C25H20ClN3O4 — CID 162667149

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
SMILESCOc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C25H20ClN3O4/c1-32-22-10-6-5-9-18(22)11-13-20(17-7-3-2-4-8-17)27-28-24(30)16-29-21-15-19(26)12-14-23(21)33-25(29)31/h2-15H,16H2,1H3,(H,28,30)/b13-11+,27-20+
InChIKeyLPASNIOHJFWHJR-LSPNWHOCSA-N
MW461.91 g/mol
LogP4.49
Rot. Bonds7

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

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide (PubChem CID 162667149) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
PubChem CID162667149
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
SMILESCOc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C25H20ClN3O4/c1-32-22-10-6-5-9-18(22)11-13-20(17-7-3-2-4-8-17)27-28-24(30)16-29-21-15-19(26)12-14-23(21)33-25(29)31/h2-15H,16H2,1H3,(H,28,30)/b13-11+,27-20+
InChIKeyLPASNIOHJFWHJR-LSPNWHOCSA-N
XLogP4.49
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.49
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

4-{2-[4-(5-Chloro-2-methoxy-phenyl)-piperazin-1-yl]-ethylamino}-2-methyl-6-phenyl-2H-pyridazin-3-one
CID 10928520
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-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 162659289
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-[3-(3-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162644951
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
3-[2-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162648340

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide (CID 162667149) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-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-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide is COc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is LPASNIOHJFWHJR-LSPNWHOCSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-22-10-6-5-9-18(22)11-13-20(17-7-3-2-4-8-17)27-28-24(30)16-29-21-15-19(26)12-14-23(21)33-25(29)31/h2-15H,16H2,1H3,(H,28,30)/b13-11+,27-20+.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 461.91 g/mol, XLogP of 4.49, 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-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 162667149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).