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

C26H22ClN3O4 — CID 162652599

IUPACN-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C26H22ClN3O4/c1-17-11-14-24-22(15-17)30(26(32)34-24)16-25(31)29-28-21(19-8-4-6-10-23(19)33-2)13-12-18-7-3-5-9-20(18)27/h3-15H,16H2,1-2H3,(H,29,31)/b13-12+,28-21+
InChIKeyJHMRLWGTYLNWFB-PQSQGURPSA-N
MW475.93 g/mol
LogP4.80
Rot. Bonds7

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

N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 162652599) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID162652599
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC NameN-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C26H22ClN3O4/c1-17-11-14-24-22(15-17)30(26(32)34-24)16-25(31)29-28-21(19-8-4-6-10-23(19)33-2)13-12-18-7-3-5-9-20(18)27/h3-15H,16H2,1-2H3,(H,29,31)/b13-12+,28-21+
InChIKeyJHMRLWGTYLNWFB-PQSQGURPSA-N
XLogP4.80
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.80
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

N-(4-chlorophenyl)-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70684858
N-(3-chlorophenyl)-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70697416
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
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-(3-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162646992
3-[2-[3-(2-Chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162647285

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of 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) is N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide is COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(C)cc21.
What is the InChIKey of N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is JHMRLWGTYLNWFB-PQSQGURPSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-17-11-14-24-22(15-17)30(26(32)34-24)16-25(31)29-28-21(19-8-4-6-10-23(19)33-2)13-12-18-7-3-5-9-20(18)27/h3-15H,16H2,1-2H3,(H,29,31)/b13-12+,28-21+.
What are the key properties of N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 475.93 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 162652599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).