2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid

C21H24N2O8 — CID 139770410

IUPAC2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
SMILESCCCOC(=O)C1=CN(CC(=O)O)C=C(C(=O)OCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O8/c1-3-9-30-20(26)15-11-22(13-18(24)25)12-16(21(27)31-10-4-2)19(15)14-7-5-6-8-17(14)23(28)29/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,24,25)
InChIKeySVTQFDVTWNGGBN-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.75
Rot. Bonds10

About 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid

2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid (PubChem CID 139770410) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
PubChem CID139770410
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
SMILESCCCOC(=O)C1=CN(CC(=O)O)C=C(C(=O)OCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O8/c1-3-9-30-20(26)15-11-22(13-18(24)25)12-16(21(27)31-10-4-2)19(15)14-7-5-6-8-17(14)23(28)29/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,24,25)
InChIKeySVTQFDVTWNGGBN-UHFFFAOYSA-N
XLogP2.75
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid (CID 139770410) is 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid is CCCOC(=O)C1=CN(CC(=O)O)C=C(C(=O)OCCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid?
The InChIKey is SVTQFDVTWNGGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-3-9-30-20(26)15-11-22(13-18(24)25)12-16(21(27)31-10-4-2)19(15)14-7-5-6-8-17(14)23(28)29/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid?
2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid has a molecular weight of 432.43 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 139770410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).