methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H23ClN2O6 — CID 51057424

IUPACmethyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C24H23ClN2O6/c1-12-20(23(29)32-4)22(21-15(26-12)10-24(2,3)11-17(21)28)19-8-7-18(33-19)14-6-5-13(25)9-16(14)27(30)31/h5-9,22,26H,10-11H2,1-4H3
InChIKeyYGYPTAZWTSKKSO-UHFFFAOYSA-N
MW470.91 g/mol
LogP5.29
Rot. Bonds4

About methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 51057424) has the molecular formula C24H23ClN2O6 and a molecular weight of 470.91 g/mol. Its IUPAC name is methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID51057424
Molecular FormulaC24H23ClN2O6
Molecular Weight470.91 g/mol
Exact Mass470.12
IUPAC Namemethyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C24H23ClN2O6/c1-12-20(23(29)32-4)22(21-15(26-12)10-24(2,3)11-17(21)28)19-8-7-18(33-19)14-6-5-13(25)9-16(14)27(30)31/h5-9,22,26H,10-11H2,1-4H3
InChIKeyYGYPTAZWTSKKSO-UHFFFAOYSA-N
XLogP5.29
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.29
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-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[5-(3-chlorophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3693751
methyl (4S)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 92842839
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 999870
ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 92842848
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 51058207
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138678
methyl 4-(1,3-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 19616221
methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51529320

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 51057424) is methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is YGYPTAZWTSKKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6/c1-12-20(23(29)32-4)22(21-15(26-12)10-24(2,3)11-17(21)28)19-8-7-18(33-19)14-6-5-13(25)9-16(14)27(30)31/h5-9,22,26H,10-11H2,1-4H3.
What are the key properties of methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 470.91 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 51057424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).