3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide

C27H22ClN5O2 — CID 118453976

IUPAC3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(Oc3ccccc3)c(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C27H22ClN5O2/c28-20-11-8-18(9-12-20)25-27(35-21-5-2-1-3-6-21)33-22-13-10-19(17-23(22)32-25)26(34)31-14-4-7-24-29-15-16-30-24/h1-3,5-6,8-13,15-17H,4,7,14H2,(H,29,30)(H,31,34)
InChIKeyWQPVQFNSHSPKBC-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.83
Rot. Bonds8

About 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide

3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide (PubChem CID 118453976) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide
PubChem CID118453976
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(Oc3ccccc3)c(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C27H22ClN5O2/c28-20-11-8-18(9-12-20)25-27(35-21-5-2-1-3-6-21)33-22-13-10-19(17-23(22)32-25)26(34)31-14-4-7-24-29-15-16-30-24/h1-3,5-6,8-13,15-17H,4,7,14H2,(H,29,30)(H,31,34)
InChIKeyWQPVQFNSHSPKBC-UHFFFAOYSA-N
XLogP5.83
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.83
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 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide (CID 118453976) is 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(Oc3ccccc3)c(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide?
The InChIKey is WQPVQFNSHSPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c28-20-11-8-18(9-12-20)25-27(35-21-5-2-1-3-6-21)33-22-13-10-19(17-23(22)32-25)26(34)31-14-4-7-24-29-15-16-30-24/h1-3,5-6,8-13,15-17H,4,7,14H2,(H,29,30)(H,31,34).
What are the key properties of 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide?
3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-phenoxyquinoxaline-6-carboxamide is sourced from PubChem (CID 118453976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).