4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline

C28H25N3O2 — CID 171063711

IUPAC4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline
SMILESCN1CC(C=CC2=CCN(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)=Cc2ccccc21
InChIInChI=1S/C28H25N3O2/c1-29-19-22(18-24-6-2-4-8-27(24)29)10-13-23-16-17-30(28-9-5-3-7-26(23)28)20-21-11-14-25(15-12-21)31(32)33/h2-16,18H,17,19-20H2,1H3
InChIKeyOYJWLCCDOLQDPA-UHFFFAOYSA-N
MW435.53 g/mol
LogP6.09
Rot. Bonds5

About 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline

4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline (PubChem CID 171063711) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline.

Molecular Properties

Compound Name4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline
PubChem CID171063711
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline
SMILESCN1CC(C=CC2=CCN(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)=Cc2ccccc21
InChIInChI=1S/C28H25N3O2/c1-29-19-22(18-24-6-2-4-8-27(24)29)10-13-23-16-17-30(28-9-5-3-7-26(23)28)20-21-11-14-25(15-12-21)31(32)33/h2-16,18H,17,19-20H2,1H3
InChIKeyOYJWLCCDOLQDPA-UHFFFAOYSA-N
XLogP6.09
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.09
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

1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline
CID 175747614
1-methyl-N-(4-nitrophenyl)-2H-indol-3-imine
CID 132576850
4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
CID 156828123
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
3-(2-chloro-4-nitrophenyl)-1-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 91653245
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
CID 132556997
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide
CID 15984656
3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318365
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline?
The IUPAC name of 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline (CID 171063711) is 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline.
What is the SMILES notation for 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline?
The canonical SMILES for 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline is CN1CC(C=CC2=CCN(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)=Cc2ccccc21.
What is the InChIKey of 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline?
The InChIKey is OYJWLCCDOLQDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-29-19-22(18-24-6-2-4-8-27(24)29)10-13-23-16-17-30(28-9-5-3-7-26(23)28)20-21-11-14-25(15-12-21)31(32)33/h2-16,18H,17,19-20H2,1H3.
What are the key properties of 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline?
4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline has a molecular weight of 435.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline is sourced from PubChem (CID 171063711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).