2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

C20H19N3O7 — CID 154483445

IUPAC2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCCOC(=O)c1ccc(Nc2cccc(C3=NOC(CC(=O)O)C3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c1-2-29-20(26)16-7-6-14(9-18(16)23(27)28)21-13-5-3-4-12(8-13)17-10-15(30-22-17)11-19(24)25/h3-9,15,21H,2,10-11H2,1H3,(H,24,25)
InChIKeyRLQUDBPHTFCDER-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.48
Rot. Bonds8

About 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 154483445) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID154483445
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCCOC(=O)c1ccc(Nc2cccc(C3=NOC(CC(=O)O)C3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c1-2-29-20(26)16-7-6-14(9-18(16)23(27)28)21-13-5-3-4-12(8-13)17-10-15(30-22-17)11-19(24)25/h3-9,15,21H,2,10-11H2,1H3,(H,24,25)
InChIKeyRLQUDBPHTFCDER-UHFFFAOYSA-N
XLogP3.48
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite
CID 172933012
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
CID 150101350
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
ethyl 2-chloro-4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 92673713

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 154483445) is 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is CCOC(=O)c1ccc(Nc2cccc(C3=NOC(CC(=O)O)C3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is RLQUDBPHTFCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-2-29-20(26)16-7-6-14(9-18(16)23(27)28)21-13-5-3-4-12(8-13)17-10-15(30-22-17)11-19(24)25/h3-9,15,21H,2,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 413.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 154483445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).