[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

C25H21ClN2O4 — CID 23944155

IUPAC[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H21ClN2O4/c1-3-21(23(29)27-16-13-12-15(2)19(26)14-16)32-25(30)18-9-5-4-8-17(18)24-28-20-10-6-7-11-22(20)31-24/h4-14,21H,3H2,1-2H3,(H,27,29)
InChIKeyYWAYJMYIMPNCBI-UHFFFAOYSA-N
MW448.91 g/mol
LogP6.03
Rot. Bonds6

About [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 23944155) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
PubChem CID23944155
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H21ClN2O4/c1-3-21(23(29)27-16-13-12-15(2)19(26)14-16)32-25(30)18-9-5-4-8-17(18)24-28-20-10-6-7-11-22(20)31-24/h4-14,21H,3H2,1-2H3,(H,27,29)
InChIKeyYWAYJMYIMPNCBI-UHFFFAOYSA-N
XLogP6.03
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
CID 23972173
[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23860521
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802
2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid
CID 23745044
(2S)-N-(3-chloro-4-methylphenyl)-2-naphthalen-2-yloxybutanamide
CID 94016054
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23803038
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23915939
[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23916330
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23943565

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (CID 23944155) is [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The InChIKey is YWAYJMYIMPNCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-3-21(23(29)27-16-13-12-15(2)19(26)14-16)32-25(30)18-9-5-4-8-17(18)24-28-20-10-6-7-11-22(20)31-24/h4-14,21H,3H2,1-2H3,(H,27,29).
What are the key properties of [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 448.91 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 23944155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).