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

C22H25NO6 — CID 119196435

IUPAC3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C22H25NO6/c1-14(2)29-20-10-7-16(22(25)26)12-19(20)23-21(24)15-5-8-17(9-6-15)28-13-18-4-3-11-27-18/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMYHPLSKKBUUMIM-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.98
Rot. Bonds8

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

3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196435) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196435
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C22H25NO6/c1-14(2)29-20-10-7-16(22(25)26)12-19(20)23-21(24)15-5-8-17(9-6-15)28-13-18-4-3-11-27-18/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMYHPLSKKBUUMIM-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

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Related Compounds

3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196569
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
N-[2-(2-methylpropoxy)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17222367
3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 136513692
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
4-(oxolan-2-ylmethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17222277
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
N-(5-fluoro-2-methylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 4877901
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196435) is 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is MYHPLSKKBUUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)29-20-10-7-16(22(25)26)12-19(20)23-21(24)15-5-8-17(9-6-15)28-13-18-4-3-11-27-18/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[4-(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-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).