3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid

C20H17N3O7 — CID 178073726

IUPAC3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid
SMILESCc1noc(C)c1COc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H17N3O7/c1-11-17(12(2)30-22-11)10-29-18-9-15(23(27)28)6-7-16(18)19(24)21-14-5-3-4-13(8-14)20(25)26/h3-9H,10H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyMULDFSPIXCTSCI-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.73
Rot. Bonds7

About 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid

3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid (PubChem CID 178073726) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid
PubChem CID178073726
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid
SMILESCc1noc(C)c1COc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H17N3O7/c1-11-17(12(2)30-22-11)10-29-18-9-15(23(27)28)6-7-16(18)19(24)21-14-5-3-4-13(8-14)20(25)26/h3-9H,10H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyMULDFSPIXCTSCI-UHFFFAOYSA-N
XLogP3.73
TPSA144.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 36859413
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 7965685
N-(3-bromophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 36900169
N-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 9465498
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(2,2-dimethylpropanoylamino)phenyl]naphthalene-2-carboxamide
CID 55532647
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 55327219
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-pyridin-4-ylbenzamide
CID 35828889
3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
CID 53264010
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310147
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 26086460
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
CID 114103458
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 8745831

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid (CID 178073726) is 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid is Cc1noc(C)c1COc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid?
The InChIKey is MULDFSPIXCTSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-11-17(12(2)30-22-11)10-29-18-9-15(23(27)28)6-7-16(18)19(24)21-14-5-3-4-13(8-14)20(25)26/h3-9H,10H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid?
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid has a molecular weight of 411.37 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-nitrobenzoyl]amino]benzoic acid is sourced from PubChem (CID 178073726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).