[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

C26H17ClN2O4 — CID 23943505

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H17ClN2O4/c27-17-11-13-18(14-12-17)28-23(30)15-32-26(31)20-8-4-6-16-5-3-7-19(24(16)20)25-29-21-9-1-2-10-22(21)33-25/h1-14H,15H2,(H,28,30)
InChIKeyZVTQTHCIBHMHPY-UHFFFAOYSA-N
MW456.89 g/mol
LogP6.10
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23943505) has the molecular formula C26H17ClN2O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
PubChem CID23943505
Molecular FormulaC26H17ClN2O4
Molecular Weight456.89 g/mol
Exact Mass456.09
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H17ClN2O4/c27-17-11-13-18(14-12-17)28-23(30)15-32-26(31)20-8-4-6-16-5-3-7-19(24(16)20)25-29-21-9-1-2-10-22(21)33-25/h1-14H,15H2,(H,28,30)
InChIKeyZVTQTHCIBHMHPY-UHFFFAOYSA-N
XLogP6.10
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.89
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 25034866
4-[[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxyacetyl]amino]benzoic acid
CID 23859806
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23802710
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23943565
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943727
[2-(4-chlorophenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23831669
[2-(2-methoxyphenyl)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860088
[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23802704
[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860201
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943967
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 2282003

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (CID 23943505) is [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
The InChIKey is ZVTQTHCIBHMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O4/c27-17-11-13-18(14-12-17)28-23(30)15-32-26(31)20-8-4-6-16-5-3-7-19(24(16)20)25-29-21-9-1-2-10-22(21)33-25/h1-14H,15H2,(H,28,30).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 456.89 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23943505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).