methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C25H23FN2O6 — CID 4748522

IUPACmethyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)c([N+](=O)[O-])c2)C1C(=O)OC
InChIInChI=1S/C25H23FN2O6/c1-14-22(25(30)33-2)23(24-18(27-14)7-4-8-20(24)29)16-9-10-21(19(12-16)28(31)32)34-13-15-5-3-6-17(26)11-15/h3,5-6,9-12,22-23,27H,1,4,7-8,13H2,2H3
InChIKeyQRVMMCOZTGAZEM-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.31
Rot. Bonds6

About methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4748522) has the molecular formula C25H23FN2O6 and a molecular weight of 466.47 g/mol. Its IUPAC name is methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4748522
Molecular FormulaC25H23FN2O6
Molecular Weight466.47 g/mol
Exact Mass466.15
IUPAC Namemethyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)c([N+](=O)[O-])c2)C1C(=O)OC
InChIInChI=1S/C25H23FN2O6/c1-14-22(25(30)33-2)23(24-18(27-14)7-4-8-20(24)29)16-9-10-21(19(12-16)28(31)32)34-13-15-5-3-6-17(26)11-15/h3,5-6,9-12,22-23,27H,1,4,7-8,13H2,2H3
InChIKeyQRVMMCOZTGAZEM-UHFFFAOYSA-N
XLogP4.31
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750847
methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1042971
methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 999860
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933
ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4748526
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2892239
methyl 2-methylidene-5-oxo-4-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5046526
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3503723
2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3453679
benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5222719
benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4753265

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4748522) is methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)c([N+](=O)[O-])c2)C1C(=O)OC.
What is the InChIKey of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is QRVMMCOZTGAZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6/c1-14-22(25(30)33-2)23(24-18(27-14)7-4-8-20(24)29)16-9-10-21(19(12-16)28(31)32)34-13-15-5-3-6-17(26)11-15/h3,5-6,9-12,22-23,27H,1,4,7-8,13H2,2H3.
What are the key properties of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 466.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4748522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).