methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate

C17H15FN2O3 — CID 58778451

IUPACmethyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate
SMILESCOC(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIInChI=1S/C17H15FN2O3/c1-10-5-3-4-6-12(10)19-17-20-13-8-7-11(9-14(21)22-2)15(18)16(13)23-17/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyMBJHYRQFBVNOLO-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate

methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate (PubChem CID 58778451) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate
PubChem CID58778451
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate
SMILESCOC(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIInChI=1S/C17H15FN2O3/c1-10-5-3-4-6-12(10)19-17-20-13-8-7-11(9-14(21)22-2)15(18)16(13)23-17/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyMBJHYRQFBVNOLO-UHFFFAOYSA-N
XLogP3.73
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid
CID 86225280
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
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 67405653
[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate
CID 174464419
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate
CID 69336169
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
4-[[(2S)-1-[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 87387537
4-[[(2S,4S)-1-[2-[2-(5-chloro-2-methylanilino)-7-fluoro-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 58778932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate?
The IUPAC name of methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate (CID 58778451) is methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate.
What is the SMILES notation for methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate?
The canonical SMILES for methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate is COC(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F.
What is the InChIKey of methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate?
The InChIKey is MBJHYRQFBVNOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-10-5-3-4-6-12(10)19-17-20-13-8-7-11(9-14(21)22-2)15(18)16(13)23-17/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate?
methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate has a molecular weight of 314.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetate is sourced from PubChem (CID 58778451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).