4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid

C27H33N3O5 — CID 3481652

IUPAC4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid
SMILESCCCCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33N3O5/c1-2-3-4-5-6-7-8-13-25(32)30-22-12-10-9-11-21(22)29-26(33)23(30)18-24(31)28-20-16-14-19(15-17-20)27(34)35/h9-12,14-17,23H,2-8,13,18H2,1H3,(H,28,31)(H,29,33)(H,34,35)
InChIKeyDEHHKECHTXSQBZ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.21
Rot. Bonds12

About 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid

4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid (PubChem CID 3481652) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid
PubChem CID3481652
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid
SMILESCCCCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33N3O5/c1-2-3-4-5-6-7-8-13-25(32)30-22-12-10-9-11-21(22)29-26(33)23(30)18-24(31)28-20-16-14-19(15-17-20)27(34)35/h9-12,14-17,23H,2-8,13,18H2,1H3,(H,28,31)(H,29,33)(H,34,35)
InChIKeyDEHHKECHTXSQBZ-UHFFFAOYSA-N
XLogP5.21
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid (CID 3481652) is 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid is CCCCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid?
The InChIKey is DEHHKECHTXSQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-2-3-4-5-6-7-8-13-25(32)30-22-12-10-9-11-21(22)29-26(33)23(30)18-24(31)28-20-16-14-19(15-17-20)27(34)35/h9-12,14-17,23H,2-8,13,18H2,1H3,(H,28,31)(H,29,33)(H,34,35).
What are the key properties of 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid?
4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-decanoyl-3-oxo-2,4-dihydroquinoxalin-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 3481652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).