2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid

C17H12F2N4O4 — CID 155083614

IUPAC2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12F2N4O4/c1-23-12-5-2-8(14(24)25)6-11(12)20-16(23)22-17-21-10-4-3-9(26-15(18)19)7-13(10)27-17/h2-7,15H,1H3,(H,24,25)(H,20,21,22)
InChIKeyLRNVVQFHGPRHSQ-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.76
Rot. Bonds5

About 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid

2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155083614) has the molecular formula C17H12F2N4O4 and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155083614
Molecular FormulaC17H12F2N4O4
Molecular Weight374.30 g/mol
Exact Mass374.08
IUPAC Name2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12F2N4O4/c1-23-12-5-2-8(14(24)25)6-11(12)20-16(23)22-17-21-10-4-3-9(26-15(18)19)7-13(10)27-17/h2-7,15H,1H3,(H,24,25)(H,20,21,22)
InChIKeyLRNVVQFHGPRHSQ-UHFFFAOYSA-N
XLogP3.76
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid (CID 155083614) is 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(OC(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is LRNVVQFHGPRHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O4/c1-23-12-5-2-8(14(24)25)6-11(12)20-16(23)22-17-21-10-4-3-9(26-15(18)19)7-13(10)27-17/h2-7,15H,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 374.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).