methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H26N2O7 — CID 2892359

IUPACmethyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C26H26N2O7/c1-15-23(26(30)34-3)24(25-19(27-15)5-4-6-20(25)29)17-9-12-21(22(13-17)33-2)35-14-16-7-10-18(11-8-16)28(31)32/h7-13,24,27H,4-6,14H2,1-3H3
InChIKeyLSHBMSICWLCGHW-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.32
Rot. Bonds7

About methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2892359) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2892359
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Namemethyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C26H26N2O7/c1-15-23(26(30)34-3)24(25-19(27-15)5-4-6-20(25)29)17-9-12-21(22(13-17)33-2)35-14-16-7-10-18(11-8-16)28(31)32/h7-13,24,27H,4-6,14H2,1-3H3
InChIKeyLSHBMSICWLCGHW-UHFFFAOYSA-N
XLogP4.32
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2892239
benzyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049311
ethyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043055
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101390
2-methoxyethyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3122674
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981283
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
9-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 2295319
methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51529320
[(2S)-butan-2-yl] (4S)-4-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367456
methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 23881034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2892359) is methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LSHBMSICWLCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-15-23(26(30)34-3)24(25-19(27-15)5-4-6-20(25)29)17-9-12-21(22(13-17)33-2)35-14-16-7-10-18(11-8-16)28(31)32/h7-13,24,27H,4-6,14H2,1-3H3.
What are the key properties of methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2892359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).