2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate

C24H27ClN2O5 — CID 91497991

IUPAC2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate
SMILESC=C(CC(=O)OCC)OCC.Cc1ccc(Cl)c(NC(=O)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C16H13ClN2O2.C8H14O3/c1-10-6-7-11(17)13(8-10)18-15(20)9-16-19-12-4-2-3-5-14(12)21-16;1-4-10-7(3)6-8(9)11-5-2/h2-8H,9H2,1H3,(H,18,20);3-6H2,1-2H3
InChIKeyJQBFCWZWXVRHKL-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.46
Rot. Bonds8

About 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate

2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate (PubChem CID 91497991) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate
PubChem CID91497991
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate
SMILESC=C(CC(=O)OCC)OCC.Cc1ccc(Cl)c(NC(=O)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C16H13ClN2O2.C8H14O3/c1-10-6-7-11(17)13(8-10)18-15(20)9-16-19-12-4-2-3-5-14(12)21-16;1-4-10-7(3)6-8(9)11-5-2/h2-8H,9H2,1H3,(H,18,20);3-6H2,1-2H3
InChIKeyJQBFCWZWXVRHKL-UHFFFAOYSA-N
XLogP5.46
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide
CID 20719453
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide
CID 4152231
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-chlorophenyl)ethanone
CID 107989036
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide
CID 3129789
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
N-(2-chloro-5-methylphenyl)-3-hydrazinyl-3-oxopropanamide
CID 25239160
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 1160093
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284
N-(2-chloro-5-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 112811882

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate (CID 91497991) is 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate is C=C(CC(=O)OCC)OCC.Cc1ccc(Cl)c(NC(=O)Cc2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate?
The InChIKey is JQBFCWZWXVRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2.C8H14O3/c1-10-6-7-11(17)13(8-10)18-15(20)9-16-19-12-4-2-3-5-14(12)21-16;1-4-10-7(3)6-8(9)11-5-2/h2-8H,9H2,1H3,(H,18,20);3-6H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate?
2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate has a molecular weight of 458.94 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide;ethyl 3-ethoxybut-3-enoate is sourced from PubChem (CID 91497991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).