3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid

C22H25NO6 — CID 119196569

IUPAC3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1cccc(OCC2CCCO2)c1
InChIInChI=1S/C22H25NO6/c1-14(2)29-20-9-8-16(22(25)26)12-19(20)23-21(24)15-5-3-6-17(11-15)28-13-18-7-4-10-27-18/h3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyTUNNROYGMGRSKF-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.98
Rot. Bonds8

About 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid

3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196569) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196569
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1cccc(OCC2CCCO2)c1
InChIInChI=1S/C22H25NO6/c1-14(2)29-20-9-8-16(22(25)26)12-19(20)23-21(24)15-5-3-6-17(11-15)28-13-18-7-4-10-27-18/h3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyTUNNROYGMGRSKF-UHFFFAOYSA-N
XLogP3.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196435
propan-2-yl 4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 24633199
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031
N-(2-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 30798336
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119225550
3-(2-methylpropoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17140356
N-(2-aminophenyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 119421992
2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid
CID 119254234
3-butan-2-yloxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17149811
3-(oxolan-2-ylmethoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
CID 46518741
methyl 3-[[3-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzoate
CID 25496492

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196569) is 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1cccc(OCC2CCCO2)c1.
What is the InChIKey of 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is TUNNROYGMGRSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)29-20-9-8-16(22(25)26)12-19(20)23-21(24)15-5-3-6-17(11-15)28-13-18-7-4-10-27-18/h3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).