methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate

C15H11ClN2O3 — CID 1100880

IUPACmethyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(N)cc(Cl)c3o2)cc1
InChIInChI=1S/C15H11ClN2O3/c1-20-15(19)9-4-2-8(3-5-9)14-18-12-7-10(17)6-11(16)13(12)21-14/h2-7H,17H2,1H3
InChIKeyNJJXYMVJOSSQDU-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.52
Rot. Bonds2

About methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate

methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate (PubChem CID 1100880) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate
PubChem CID1100880
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Namemethyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(N)cc(Cl)c3o2)cc1
InChIInChI=1S/C15H11ClN2O3/c1-20-15(19)9-4-2-8(3-5-9)14-18-12-7-10(17)6-11(16)13(12)21-14/h2-7H,17H2,1H3
InChIKeyNJJXYMVJOSSQDU-UHFFFAOYSA-N
XLogP3.52
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-(4-fluorophenyl)-1,3-benzoxazol-5-amine
CID 82233186
methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate
CID 50850835
7-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 94980359
methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate
CID 774869
methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate
CID 135148185
methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-1,3-benzoxazole-5-carboxylate
CID 139779387
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2282337
ethyl 2-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850175
7-chloro-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
CID 135409255
4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenol
CID 136658117

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate (CID 1100880) is methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3cc(N)cc(Cl)c3o2)cc1.
What is the InChIKey of methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is NJJXYMVJOSSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-20-15(19)9-4-2-8(3-5-9)14-18-12-7-10(17)6-11(16)13(12)21-14/h2-7H,17H2,1H3.
What are the key properties of methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate?
methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate has a molecular weight of 302.72 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 1100880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).