3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid

C24H31NO5 — CID 98105580

IUPAC3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid
SMILESCCCCCCCCCCCC1=C(O)C(Nc2cccc(C(=O)O)c2)=CC(=O)C1=O
InChIInChI=1S/C24H31NO5/c1-2-3-4-5-6-7-8-9-10-14-19-22(27)20(16-21(26)23(19)28)25-18-13-11-12-17(15-18)24(29)30/h11-13,15-16,25,27H,2-10,14H2,1H3,(H,29,30)
InChIKeyDVHLTCDPMVSUQU-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.57
Rot. Bonds13

About 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid

3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid (PubChem CID 98105580) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid
PubChem CID98105580
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid
SMILESCCCCCCCCCCCC1=C(O)C(Nc2cccc(C(=O)O)c2)=CC(=O)C1=O
InChIInChI=1S/C24H31NO5/c1-2-3-4-5-6-7-8-9-10-14-19-22(27)20(16-21(26)23(19)28)25-18-13-11-12-17(15-18)24(29)30/h11-13,15-16,25,27H,2-10,14H2,1H3,(H,29,30)
InChIKeyDVHLTCDPMVSUQU-UHFFFAOYSA-N
XLogP5.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid (CID 98105580) is 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid is CCCCCCCCCCCC1=C(O)C(Nc2cccc(C(=O)O)c2)=CC(=O)C1=O.
What is the InChIKey of 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid?
The InChIKey is DVHLTCDPMVSUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-2-3-4-5-6-7-8-9-10-14-19-22(27)20(16-21(26)23(19)28)25-18-13-11-12-17(15-18)24(29)30/h11-13,15-16,25,27H,2-10,14H2,1H3,(H,29,30).
What are the key properties of 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid?
3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid has a molecular weight of 413.51 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-yl)amino]benzoic acid is sourced from PubChem (CID 98105580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).