(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate

C18H16BrNO6 — CID 110494493

IUPAC(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3nc(C)oc3c2)c(Br)c(OC)c1OC
InChIInChI=1S/C18H16BrNO6/c1-9-20-12-6-5-10(7-13(12)25-9)26-18(21)11-8-14(22-2)16(23-3)17(24-4)15(11)19/h5-8H,1-4H3
InChIKeyNDNRHSPWDIVFCE-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.14
Rot. Bonds5

About (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate

(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 110494493) has the molecular formula C18H16BrNO6 and a molecular weight of 422.23 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
PubChem CID110494493
Molecular FormulaC18H16BrNO6
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3nc(C)oc3c2)c(Br)c(OC)c1OC
InChIInChI=1S/C18H16BrNO6/c1-9-20-12-6-5-10(7-13(12)25-9)26-18(21)11-8-14(22-2)16(23-3)17(24-4)15(11)19/h5-8H,1-4H3
InChIKeyNDNRHSPWDIVFCE-UHFFFAOYSA-N
XLogP4.14
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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) 3,5-dimethoxybenzoate
CID 110494414
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
CID 110494513
[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 19211332
2-bromo-3,4,5-trimethoxy-N-(4-methoxyphenyl)benzamide
CID 19171527
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
CID 110504421
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
CID 110494726
2-(3,4-dimethoxyphenyl)-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 110794633
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate (CID 110494493) is (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc3nc(C)oc3c2)c(Br)c(OC)c1OC.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate?
The InChIKey is NDNRHSPWDIVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO6/c1-9-20-12-6-5-10(7-13(12)25-9)26-18(21)11-8-14(22-2)16(23-3)17(24-4)15(11)19/h5-8H,1-4H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate?
(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 422.23 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 110494493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).