2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid

C21H23NO4 — CID 119255380

IUPAC2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(C2OCCCC2C(=O)Nc2ccc(C)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H23NO4/c1-13-5-8-15(9-6-13)19-17(4-3-11-26-19)20(23)22-16-10-7-14(2)18(12-16)21(24)25/h5-10,12,17,19H,3-4,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQYWCGDDJNISBJF-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.11
Rot. Bonds4

About 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid

2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid (PubChem CID 119255380) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
PubChem CID119255380
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(C2OCCCC2C(=O)Nc2ccc(C)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H23NO4/c1-13-5-8-15(9-6-13)19-17(4-3-11-26-19)20(23)22-16-10-7-14(2)18(12-16)21(24)25/h5-10,12,17,19H,3-4,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQYWCGDDJNISBJF-UHFFFAOYSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011
(2S,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565010
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
2-methyl-5-[[[(2R,3R)-2-phenyloxane-3-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125148950
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
CID 125153754

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid (CID 119255380) is 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid is Cc1ccc(C2OCCCC2C(=O)Nc2ccc(C)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid?
The InChIKey is QYWCGDDJNISBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-5-8-15(9-6-13)19-17(4-3-11-26-19)20(23)22-16-10-7-14(2)18(12-16)21(24)25/h5-10,12,17,19H,3-4,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid?
2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 119255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).