4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid

C16H17NO10 — CID 150277448

IUPAC4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(COC(=O)CCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO10/c18-13(19)3-5-15(22)26-8-10-1-2-11(12(7-10)17(24)25)9-27-16(23)6-4-14(20)21/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21)
InChIKeyGEWIGSAPSIWDCN-UHFFFAOYSA-N
MW383.31 g/mol
LogP1.41
Rot. Bonds11

About 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid

4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid (PubChem CID 150277448) has the molecular formula C16H17NO10 and a molecular weight of 383.31 g/mol. Its IUPAC name is 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid
PubChem CID150277448
Molecular FormulaC16H17NO10
Molecular Weight383.31 g/mol
Exact Mass383.09
IUPAC Name4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(COC(=O)CCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO10/c18-13(19)3-5-15(22)26-8-10-1-2-11(12(7-10)17(24)25)9-27-16(23)6-4-14(20)21/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21)
InChIKeyGEWIGSAPSIWDCN-UHFFFAOYSA-N
XLogP1.41
TPSA170.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid (CID 150277448) is 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCc1ccc(COC(=O)CCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is GEWIGSAPSIWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO10/c18-13(19)3-5-15(22)26-8-10-1-2-11(12(7-10)17(24)25)9-27-16(23)6-4-14(20)21/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid?
4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 383.31 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxypropanoyloxymethyl)-3-nitrophenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 150277448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).