2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid

C16H13NO5 — CID 11688023

IUPAC2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC
InChIInChI=1S/C16H13NO5/c1-20-13-6-3-9(8-14(13)21-2)15-17-11-7-10(16(18)19)4-5-12(11)22-15/h3-8H,1-2H3,(H,18,19)
InChIKeyRMWYFOAAGUCKKT-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.21
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid

2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 11688023) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID11688023
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC
InChIInChI=1S/C16H13NO5/c1-20-13-6-3-9(8-14(13)21-2)15-17-11-7-10(16(18)19)4-5-12(11)22-15/h3-8H,1-2H3,(H,18,19)
InChIKeyRMWYFOAAGUCKKT-UHFFFAOYSA-N
XLogP3.21
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676822
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-1,3-benzoxazole-5-carboxylate
CID 139779387
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17128537
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
CID 168603578
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid (CID 11688023) is 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid is COc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is RMWYFOAAGUCKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-20-13-6-3-9(8-14(13)21-2)15-17-11-7-10(16(18)19)4-5-12(11)22-15/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 11688023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).