(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate

C17H15NO5 — CID 110494414

IUPAC(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc3nc(C)oc3c2)c1
InChIInChI=1S/C17H15NO5/c1-10-18-15-5-4-12(9-16(15)22-10)23-17(19)11-6-13(20-2)8-14(7-11)21-3/h4-9H,1-3H3
InChIKeyLKHUSDRNGJOSQB-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.37
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate

(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate (PubChem CID 110494414) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
PubChem CID110494414
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc3nc(C)oc3c2)c1
InChIInChI=1S/C17H15NO5/c1-10-18-15-5-4-12(9-16(15)22-10)23-17(19)11-6-13(20-2)8-14(7-11)21-3/h4-9H,1-3H3
InChIKeyLKHUSDRNGJOSQB-UHFFFAOYSA-N
XLogP3.37
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
CID 110494493
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
CID 110494513
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
dibenzofuran-2-yl 3,5-dimethoxybenzoate
CID 4314506
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765255
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate (CID 110494414) is (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc3nc(C)oc3c2)c1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate?
The InChIKey is LKHUSDRNGJOSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-18-15-5-4-12(9-16(15)22-10)23-17(19)11-6-13(20-2)8-14(7-11)21-3/h4-9H,1-3H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate?
(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate has a molecular weight of 313.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 110494414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).