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

C27H24ClN3O6 — CID 162653468

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccc(C(/C=C/c2cccc(OC)c2OC)=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C27H24ClN3O6/c1-34-20-11-7-17(8-12-20)21(13-9-18-5-4-6-24(35-2)26(18)36-3)29-30-25(32)16-31-22-15-19(28)10-14-23(22)37-27(31)33/h4-15H,16H2,1-3H3,(H,30,32)/b13-9+,29-21+
InChIKeyTVWQKQSYJSSFCC-IEEBSKRDSA-N
MW521.96 g/mol
LogP4.51
Rot. Bonds9

About 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

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 (PubChem CID 162653468) has the molecular formula C27H24ClN3O6 and a molecular weight of 521.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]acetamide
PubChem CID162653468
Molecular FormulaC27H24ClN3O6
Molecular Weight521.96 g/mol
Exact Mass521.14
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccc(C(/C=C/c2cccc(OC)c2OC)=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C27H24ClN3O6/c1-34-20-11-7-17(8-12-20)21(13-9-18-5-4-6-24(35-2)26(18)36-3)29-30-25(32)16-31-22-15-19(28)10-14-23(22)37-27(31)33/h4-15H,16H2,1-3H3,(H,30,32)/b13-9+,29-21+
InChIKeyTVWQKQSYJSSFCC-IEEBSKRDSA-N
XLogP4.51
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 162659289
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
CID 162667149
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-(2,3-Dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162645395
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
3-[2-[3-(2-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162653849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(/C=C/c2cccc(OC)c2OC)=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is TVWQKQSYJSSFCC-IEEBSKRDSA-N. The full InChI is InChI=1S/C27H24ClN3O6/c1-34-20-11-7-17(8-12-20)21(13-9-18-5-4-6-24(35-2)26(18)36-3)29-30-25(32)16-31-22-15-19(28)10-14-23(22)37-27(31)33/h4-15H,16H2,1-3H3,(H,30,32)/b13-9+,29-21+.
What are the key properties of 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?
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 has a molecular weight of 521.96 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 162653468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).