2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid

C19H16N2O5 — CID 177195209

IUPAC2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCCC(O)c1ccc(C#N)c(OCc2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C19H16N2O5/c1-2-15(22)11-3-4-13(9-20)16(7-11)25-10-18-21-14-6-5-12(19(23)24)8-17(14)26-18/h3-8,15,22H,2,10H2,1H3,(H,23,24)
InChIKeyUPQHOCOHGZFTCN-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.42
Rot. Bonds6

About 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid

2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195209) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195209
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCCC(O)c1ccc(C#N)c(OCc2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C19H16N2O5/c1-2-15(22)11-3-4-13(9-20)16(7-11)25-10-18-21-14-6-5-12(19(23)24)8-17(14)26-18/h3-8,15,22H,2,10H2,1H3,(H,23,24)
InChIKeyUPQHOCOHGZFTCN-UHFFFAOYSA-N
XLogP3.42
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-1,3-benzoxazole-6-carboxylic acid
CID 18475689
Boma
CID 10192854
[5-(Benzooxazol-6-ylmethoxy)-2-cyano-phenoxy]-o-tolyl-acetic acid (0.5H2O)
CID 10740501
N-(4-(5-cyanobenzo[d]oxazol-2-yl)phenyl)-2-cyclobutoxyacetamide
CID 24738196
N-[4-[7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
CID 24739321
1-{[2-(3-Methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinol
CID 24790878
(2-{4-[2-(4-Cyano-phenylcarbamoyl)-vinyl]-2-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid
CID 44402539
2-(2-(4-(3-(4-Cyanophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid
CID 44402573
N-(4-(5-cyanobenzo[d]oxazol-2-yl)phenyl)-2-(o-tolyloxy)acetamide
CID 44449892
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 46226021
N-(4-(5-cyano-7-(2-hydroxypropan-2-yl)benzo[d]oxazol-2-yl)phenyl)-2-(o-tolyloxy)acetamide
CID 46226907
2-Phenyl-1,3-benzoxazole-6-carboxylic acid
CID 10900714

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195209) is 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is CCC(O)c1ccc(C#N)c(OCc2nc3ccc(C(=O)O)cc3o2)c1.
What is the InChIKey of 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is UPQHOCOHGZFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-15(22)11-3-4-13(9-20)16(7-11)25-10-18-21-14-6-5-12(19(23)24)8-17(14)26-18/h3-8,15,22H,2,10H2,1H3,(H,23,24).
What are the key properties of 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).