2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid

C16H13ClN2O3 — CID 86225280

IUPAC2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)O)c(Cl)c2o1
InChIInChI=1S/C16H13ClN2O3/c1-9-4-2-3-5-11(9)18-16-19-12-7-6-10(8-13(20)21)14(17)15(12)22-16/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyNCCAWVNUZNSANQ-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.16
Rot. Bonds4

About 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid

2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid (PubChem CID 86225280) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid
PubChem CID86225280
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)O)c(Cl)c2o1
InChIInChI=1S/C16H13ClN2O3/c1-9-4-2-3-5-11(9)18-16-19-12-7-6-10(8-13(20)21)14(17)15(12)22-16/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyNCCAWVNUZNSANQ-UHFFFAOYSA-N
XLogP4.16
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate
CID 58778451
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866
2-(2,3-dichloro-4-methylphenyl)acetic acid
CID 119014032
methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 58778812
N-[7-fluoro-6-(2-oxopropyl)-1,3-benzoxazol-2-yl]benzamide
CID 71220947
2-(7-hydroxy-2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 84779330
1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
CID 89385713
5-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 24866777
3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid
CID 21092426
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938
2-[3-fluoro-4-(2-methylanilino)phenyl]acetic acid
CID 82300980

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid?
The IUPAC name of 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid (CID 86225280) is 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)O)c(Cl)c2o1.
What is the InChIKey of 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid?
The InChIKey is NCCAWVNUZNSANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-9-4-2-3-5-11(9)18-16-19-12-7-6-10(8-13(20)21)14(17)15(12)22-16/h2-7H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid?
2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid has a molecular weight of 316.74 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid is sourced from PubChem (CID 86225280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).