6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid

C22H26N2O4 — CID 69495401

IUPAC6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid
SMILESCOc1ccc(CN2c3ccccc3NC(=O)C2CCCCCC(=O)O)cc1
InChIInChI=1S/C22H26N2O4/c1-28-17-13-11-16(12-14-17)15-24-19-8-6-5-7-18(19)23-22(27)20(24)9-3-2-4-10-21(25)26/h5-8,11-14,20H,2-4,9-10,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyIVBVYWZDPVRIMZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.06
Rot. Bonds9

About 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid

6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid (PubChem CID 69495401) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid
PubChem CID69495401
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid
SMILESCOc1ccc(CN2c3ccccc3NC(=O)C2CCCCCC(=O)O)cc1
InChIInChI=1S/C22H26N2O4/c1-28-17-13-11-16(12-14-17)15-24-19-8-6-5-7-18(19)23-22(27)20(24)9-3-2-4-10-21(25)26/h5-8,11-14,20H,2-4,9-10,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyIVBVYWZDPVRIMZ-UHFFFAOYSA-N
XLogP4.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
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 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid?
The IUPAC name of 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid (CID 69495401) is 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid.
What is the SMILES notation for 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid?
The canonical SMILES for 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid is COc1ccc(CN2c3ccccc3NC(=O)C2CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid?
The InChIKey is IVBVYWZDPVRIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-28-17-13-11-16(12-14-17)15-24-19-8-6-5-7-18(19)23-22(27)20(24)9-3-2-4-10-21(25)26/h5-8,11-14,20H,2-4,9-10,15H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid?
6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid is sourced from PubChem (CID 69495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).