5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C28H26ClN3O3 — CID 129185295

IUPAC5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2nc1-c1ccccc1
InChIInChI=1S/C28H26ClN3O3/c29-22-13-10-19(11-14-22)16-17-30-28(35)21-12-15-23-25(18-21)31-24(8-4-5-9-26(33)34)27(32-23)20-6-2-1-3-7-20/h1-3,6-7,10-15,18H,4-5,8-9,16-17H2,(H,30,35)(H,33,34)
InChIKeyWMCIDMABRCLCCC-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.72
Rot. Bonds10

About 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 129185295) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID129185295
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2nc1-c1ccccc1
InChIInChI=1S/C28H26ClN3O3/c29-22-13-10-19(11-14-22)16-17-30-28(35)21-12-15-23-25(18-21)31-24(8-4-5-9-26(33)34)27(32-23)20-6-2-1-3-7-20/h1-3,6-7,10-15,18H,4-5,8-9,16-17H2,(H,30,35)(H,33,34)
InChIKeyWMCIDMABRCLCCC-UHFFFAOYSA-N
XLogP5.72
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.72
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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Related Compounds

5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129210465
5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid
CID 129209708

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 129185295) is 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2nc1-c1ccccc1.
What is the InChIKey of 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is WMCIDMABRCLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c29-22-13-10-19(11-14-22)16-17-30-28(35)21-12-15-23-25(18-21)31-24(8-4-5-9-26(33)34)27(32-23)20-6-2-1-3-7-20/h1-3,6-7,10-15,18H,4-5,8-9,16-17H2,(H,30,35)(H,33,34).
What are the key properties of 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 487.99 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129185295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).