2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline

C21H12Cl2N2O3 — CID 3876576

IUPAC2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
SMILESO=[N+]([O-])c1cccc2nc(C=Cc3ccc(-c4cccc(Cl)c4Cl)o3)ccc12
InChIInChI=1S/C21H12Cl2N2O3/c22-17-4-1-3-16(21(17)23)20-12-10-14(28-20)9-7-13-8-11-15-18(24-13)5-2-6-19(15)25(26)27/h1-12H
InChIKeyZFFFUGBGYDHXDP-UHFFFAOYSA-N
MW411.24 g/mol
LogP6.88
Rot. Bonds4

About 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline

2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline (PubChem CID 3876576) has the molecular formula C21H12Cl2N2O3 and a molecular weight of 411.24 g/mol. Its IUPAC name is 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
PubChem CID3876576
Molecular FormulaC21H12Cl2N2O3
Molecular Weight411.24 g/mol
Exact Mass410.02
IUPAC Name2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
SMILESO=[N+]([O-])c1cccc2nc(C=Cc3ccc(-c4cccc(Cl)c4Cl)o3)ccc12
InChIInChI=1S/C21H12Cl2N2O3/c22-17-4-1-3-16(21(17)23)20-12-10-14(28-20)9-7-13-8-11-15-18(24-13)5-2-6-19(15)25(26)27/h1-12H
InChIKeyZFFFUGBGYDHXDP-UHFFFAOYSA-N
XLogP6.88
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
CID 3671675
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736351
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17050535
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
CID 3451243
2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline
CID 9447549
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(2-methylquinolin-5-yl)prop-2-enamide
CID 17313821
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-nitroquinoline
CID 6185582
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259
2-[2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736319
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
CID 9447581

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline (CID 3876576) is 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline is O=[N+]([O-])c1cccc2nc(C=Cc3ccc(-c4cccc(Cl)c4Cl)o3)ccc12.
What is the InChIKey of 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline?
The InChIKey is ZFFFUGBGYDHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3/c22-17-4-1-3-16(21(17)23)20-12-10-14(28-20)9-7-13-8-11-15-18(24-13)5-2-6-19(15)25(26)27/h1-12H.
What are the key properties of 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline?
2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline has a molecular weight of 411.24 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline is sourced from PubChem (CID 3876576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).