methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate

C21H20N2O4 — CID 10044313

IUPACmethyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cc1noc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12
InChIInChI=1S/C21H20N2O4/c1-12-3-4-14(21(25)22-15-6-7-15)9-17(12)13-5-8-16-18(11-20(24)26-2)23-27-19(16)10-13/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,22,25)
InChIKeyBWQFQCFQQSHGOH-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate

methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate (PubChem CID 10044313) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate
PubChem CID10044313
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cc1noc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12
InChIInChI=1S/C21H20N2O4/c1-12-3-4-14(21(25)22-15-6-7-15)9-17(12)13-5-8-16-18(11-20(24)26-2)23-27-19(16)10-13/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,22,25)
InChIKeyBWQFQCFQQSHGOH-UHFFFAOYSA-N
XLogP3.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate (CID 10044313) is methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate is COC(=O)Cc1noc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12.
What is the InChIKey of methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate?
The InChIKey is BWQFQCFQQSHGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-3-4-14(21(25)22-15-6-7-15)9-17(12)13-5-8-16-18(11-20(24)26-2)23-27-19(16)10-13/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate?
methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate has a molecular weight of 364.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,2-benzoxazol-3-yl]acetate is sourced from PubChem (CID 10044313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).