4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

C14H7Cl2NO3 — CID 163322417

IUPAC4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILES[2H]c1c(C(=O)O)c([2H])c2oc(-c3cc(Cl)cc(Cl)c3)nc2c1[2H]
InChIInChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/i1D,2D,5D
InChIKeyTXEIIPDJKFWEEC-FYFKOAPZSA-N
MW311.14 g/mol
LogP4.50
Rot. Bonds2

About 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 163322417) has the molecular formula C14H7Cl2NO3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID163322417
Molecular FormulaC14H7Cl2NO3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILES[2H]c1c(C(=O)O)c([2H])c2oc(-c3cc(Cl)cc(Cl)c3)nc2c1[2H]
InChIInChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/i1D,2D,5D
InChIKeyTXEIIPDJKFWEEC-FYFKOAPZSA-N
XLogP4.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 24970412
2-(3-bromo-5-chlorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107942103
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
CID 24729990
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149
2-(3-bromo-5-chlorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylic acid
CID 107942093

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 163322417) is 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid is [2H]c1c(C(=O)O)c([2H])c2oc(-c3cc(Cl)cc(Cl)c3)nc2c1[2H].
What is the InChIKey of 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is TXEIIPDJKFWEEC-FYFKOAPZSA-N. The full InChI is InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/i1D,2D,5D.
What are the key properties of 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 163322417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).