4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid

C24H31NO6 — CID 91970413

IUPAC4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c1
InChIInChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyRTFBWUVAHHXONA-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.39
Rot. Bonds13

About 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid

4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid (PubChem CID 91970413) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid
PubChem CID91970413
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c1
InChIInChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyRTFBWUVAHHXONA-UHFFFAOYSA-N
XLogP5.39
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid (CID 91970413) is 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid is CCCCCCCCOc1cccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c1.
What is the InChIKey of 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid?
The InChIKey is RTFBWUVAHHXONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid?
4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid has a molecular weight of 429.51 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 91970413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).