3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid

C22H22N2O5 — CID 70233242

IUPAC3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
SMILESCC(O)c1ccc(N(Cc2cnco2)c2cccc(C(=O)O)c2)cc1OC1CC1
InChIInChI=1S/C22H22N2O5/c1-14(25)20-8-5-17(10-21(20)29-18-6-7-18)24(12-19-11-23-13-28-19)16-4-2-3-15(9-16)22(26)27/h2-5,8-11,13-14,18,25H,6-7,12H2,1H3,(H,26,27)
InChIKeyRQGPFJCSDDMLEB-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.31
Rot. Bonds8

About 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid

3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid (PubChem CID 70233242) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
PubChem CID70233242
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
SMILESCC(O)c1ccc(N(Cc2cnco2)c2cccc(C(=O)O)c2)cc1OC1CC1
InChIInChI=1S/C22H22N2O5/c1-14(25)20-8-5-17(10-21(20)29-18-6-7-18)24(12-19-11-23-13-28-19)16-4-2-3-15(9-16)22(26)27/h2-5,8-11,13-14,18,25H,6-7,12H2,1H3,(H,26,27)
InChIKeyRQGPFJCSDDMLEB-UHFFFAOYSA-N
XLogP4.31
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
6-(3-cyclopropyloxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
CID 102485294
4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-N-phenylaniline
CID 173089902
3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
CID 10049563
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179206
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate
CID 68549277
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid (CID 70233242) is 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid is CC(O)c1ccc(N(Cc2cnco2)c2cccc(C(=O)O)c2)cc1OC1CC1.
What is the InChIKey of 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
The InChIKey is RQGPFJCSDDMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(25)20-8-5-17(10-21(20)29-18-6-7-18)24(12-19-11-23-13-28-19)16-4-2-3-15(9-16)22(26)27/h2-5,8-11,13-14,18,25H,6-7,12H2,1H3,(H,26,27).
What are the key properties of 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 70233242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).