4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid

C18H20N2O5 — CID 119196623

IUPAC4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H20N2O5/c1-10(2)24-15-8-7-11(18(22)23)9-13(15)19-17(21)16-12-5-3-4-6-14(12)25-20-16/h7-10H,3-6H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyHQNMYGNVWQVTEJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.29
Rot. Bonds5

About 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid

4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid (PubChem CID 119196623) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
PubChem CID119196623
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H20N2O5/c1-10(2)24-15-8-7-11(18(22)23)9-13(15)19-17(21)16-12-5-3-4-6-14(12)25-20-16/h7-10H,3-6H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyHQNMYGNVWQVTEJ-UHFFFAOYSA-N
XLogP3.29
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 4048569
3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196435
3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196570
3-[(3-methylfuran-2-carbonyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196669
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
CID 45493533
2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
CID 120528927
N-(5-methyl-1,2-oxazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3241508
3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196569
3-[(2,3-dimethylbenzoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196243
5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid
CID 167981616
4-propan-2-yloxy-3-[(6-propan-2-yloxypyridine-2-carbonyl)amino]benzoic acid
CID 120517846
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid?
The IUPAC name of 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid (CID 119196623) is 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid.
What is the SMILES notation for 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid?
The canonical SMILES for 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1noc2c1CCCC2.
What is the InChIKey of 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid?
The InChIKey is HQNMYGNVWQVTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10(2)24-15-8-7-11(18(22)23)9-13(15)19-17(21)16-12-5-3-4-6-14(12)25-20-16/h7-10H,3-6H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid?
4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid is sourced from PubChem (CID 119196623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).