5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid

C21H23ClN2O3 — CID 129210284

IUPAC5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid
SMILESC=C(/C=C\C(Cl)=C/C)c1nc2ccc(CO)cc2nc1CCCCC(=O)O
InChIInChI=1S/C21H23ClN2O3/c1-3-16(22)10-8-14(2)21-18(6-4-5-7-20(26)27)23-19-12-15(13-25)9-11-17(19)24-21/h3,8-12,25H,2,4-7,13H2,1H3,(H,26,27)/b10-8-,16-3+
InChIKeyQSHRXCFZDJTNGO-GGHDZXMESA-N
MW386.88 g/mol
LogP4.63
Rot. Bonds9

About 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid

5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 129210284) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid
PubChem CID129210284
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid
SMILESC=C(/C=C\C(Cl)=C/C)c1nc2ccc(CO)cc2nc1CCCCC(=O)O
InChIInChI=1S/C21H23ClN2O3/c1-3-16(22)10-8-14(2)21-18(6-4-5-7-20(26)27)23-19-12-15(13-25)9-11-17(19)24-21/h3,8-12,25H,2,4-7,13H2,1H3,(H,26,27)/b10-8-,16-3+
InChIKeyQSHRXCFZDJTNGO-GGHDZXMESA-N
XLogP4.63
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid
CID 129210703
5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 129210485
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
4-(3-phenylquinolin-2-yl)butanoic acid
CID 70381801
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid
CID 123239136
5-[4-(5-chloro-2-ethyl-6-methylimidazo[4,5-b]pyridin-3-yl)phenyl]pentanoic acid
CID 90914325
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid (CID 129210284) is 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid is C=C(/C=C\C(Cl)=C/C)c1nc2ccc(CO)cc2nc1CCCCC(=O)O.
What is the InChIKey of 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid?
The InChIKey is QSHRXCFZDJTNGO-GGHDZXMESA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-3-16(22)10-8-14(2)21-18(6-4-5-7-20(26)27)23-19-12-15(13-25)9-11-17(19)24-21/h3,8-12,25H,2,4-7,13H2,1H3,(H,26,27)/b10-8-,16-3+.
What are the key properties of 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid?
5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 386.88 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-7-(hydroxymethyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).