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

C24H23N3O7 — CID 118737569

IUPAC4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCc2cccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O7/c1-15(2)13-33-22-10-17(6-8-20(22)27(31)32)23(28)26-19-7-5-18(24(29)30)11-21(19)34-14-16-4-3-9-25-12-16/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyMSKLVKKARAFYTQ-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.55
Rot. Bonds10

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

4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid (PubChem CID 118737569) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid
PubChem CID118737569
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCc2cccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O7/c1-15(2)13-33-22-10-17(6-8-20(22)27(31)32)23(28)26-19-7-5-18(24(29)30)11-21(19)34-14-16-4-3-9-25-12-16/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyMSKLVKKARAFYTQ-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 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid?
The IUPAC name of 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid (CID 118737569) is 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid?
The canonical SMILES for 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid is CC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OCc2cccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid?
The InChIKey is MSKLVKKARAFYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-15(2)13-33-22-10-17(6-8-20(22)27(31)32)23(28)26-19-7-5-18(24(29)30)11-21(19)34-14-16-4-3-9-25-12-16/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid?
4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)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 4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-(pyridin-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 118737569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).