2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid

C25H23ClN2O2 — CID 129210510

IUPAC2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCc1ccc2nc(-c3ccc(Cl)cc3)c(CCC3=CC(CC(=O)O)CC=C3)nc2c1
InChIInChI=1S/C25H23ClN2O2/c1-16-5-11-21-23(13-16)27-22(25(28-21)19-7-9-20(26)10-8-19)12-6-17-3-2-4-18(14-17)15-24(29)30/h2-3,5,7-11,13-14,18H,4,6,12,15H2,1H3,(H,29,30)
InChIKeyOUKGTSSLDJIZQR-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.17
Rot. Bonds6

About 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid

2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 129210510) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID129210510
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCc1ccc2nc(-c3ccc(Cl)cc3)c(CCC3=CC(CC(=O)O)CC=C3)nc2c1
InChIInChI=1S/C25H23ClN2O2/c1-16-5-11-21-23(13-16)27-22(25(28-21)19-7-9-20(26)10-8-19)12-6-17-3-2-4-18(14-17)15-24(29)30/h2-3,5,7-11,13-14,18H,4,6,12,15H2,1H3,(H,29,30)
InChIKeyOUKGTSSLDJIZQR-UHFFFAOYSA-N
XLogP6.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid (CID 129210510) is 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid is Cc1ccc2nc(-c3ccc(Cl)cc3)c(CCC3=CC(CC(=O)O)CC=C3)nc2c1.
What is the InChIKey of 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is OUKGTSSLDJIZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-16-5-11-21-23(13-16)27-22(25(28-21)19-7-9-20(26)10-8-19)12-6-17-3-2-4-18(14-17)15-24(29)30/h2-3,5,7-11,13-14,18H,4,6,12,15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid?
2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 418.92 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(4-chlorophenyl)-7-methylquinoxalin-2-yl]ethyl]cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 129210510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).