3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid

C24H23N3O7 — CID 118737564

IUPAC3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid
SMILESCC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccccn2)c1
InChIInChI=1S/C24H23N3O7/c1-15(2)13-33-21-12-17(24(29)30)6-8-19(21)26-23(28)16-7-9-20(27(31)32)22(11-16)34-14-18-5-3-4-10-25-18/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyLRCZSAWAKBTGFO-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.55
Rot. Bonds10

About 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid

3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid (PubChem CID 118737564) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid
PubChem CID118737564
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid
SMILESCC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccccn2)c1
InChIInChI=1S/C24H23N3O7/c1-15(2)13-33-21-12-17(24(29)30)6-8-19(21)26-23(28)16-7-9-20(27(31)32)22(11-16)34-14-18-5-3-4-10-25-18/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyLRCZSAWAKBTGFO-UHFFFAOYSA-N
XLogP4.55
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid (CID 118737564) is 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid is CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccccn2)c1.
What is the InChIKey of 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid?
The InChIKey is LRCZSAWAKBTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-15(2)13-33-21-12-17(24(29)30)6-8-19(21)26-23(28)16-7-9-20(27(31)32)22(11-16)34-14-18-5-3-4-10-25-18/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid?
3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid has a molecular weight of 465.46 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-4-[[4-nitro-3-(pyridin-2-ylmethoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 118737564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).