2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid

C20H21NO5 — CID 119240450

IUPAC2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2ccc(OC3CCOCC3)cc2)ccc1C(=O)O
InChIInChI=1S/C20H21NO5/c1-13-12-15(4-7-18(13)20(23)24)21-19(22)14-2-5-16(6-3-14)26-17-8-10-25-11-9-17/h2-7,12,17H,8-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyHPCRUAOGUQDRGU-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.50
Rot. Bonds5

About 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid

2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid (PubChem CID 119240450) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
PubChem CID119240450
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2ccc(OC3CCOCC3)cc2)ccc1C(=O)O
InChIInChI=1S/C20H21NO5/c1-13-12-15(4-7-18(13)20(23)24)21-19(22)14-2-5-16(6-3-14)26-17-8-10-25-11-9-17/h2-7,12,17H,8-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyHPCRUAOGUQDRGU-UHFFFAOYSA-N
XLogP3.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
2-methyl-4-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzoic acid
CID 119240303
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
2-amino-N-[3-methyl-4-(oxan-4-yloxy)phenyl]benzamide;hydrochloride
CID 119945575
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-phenylbenzamide
CID 118063757
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390
4-methyl-2-(oxan-4-yloxy)benzoic acid
CID 62701923
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid (CID 119240450) is 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid is Cc1cc(NC(=O)c2ccc(OC3CCOCC3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid?
The InChIKey is HPCRUAOGUQDRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-12-15(4-7-18(13)20(23)24)21-19(22)14-2-5-16(6-3-14)26-17-8-10-25-11-9-17/h2-7,12,17H,8-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid?
2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 119240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).