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

C27H27FN2O6 — CID 999860

IUPACmethyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-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)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H27FN2O6/c1-15-23(26(32)35-4)24(25-19(29-15)12-27(2,3)13-21(25)31)17-8-9-22(20(11-17)30(33)34)36-14-16-6-5-7-18(28)10-16/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1
InChIKeyUIOMBLOSNYYXML-XMMPIXPASA-N
MW494.52 g/mol
LogP5.09
Rot. Bonds6

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

methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 999860) has the molecular formula C27H27FN2O6 and a molecular weight of 494.52 g/mol. Its IUPAC name is methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID999860
Molecular FormulaC27H27FN2O6
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Namemethyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-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)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H27FN2O6/c1-15-23(26(32)35-4)24(25-19(29-15)12-27(2,3)13-21(25)31)17-8-9-22(20(11-17)30(33)34)36-14-16-6-5-7-18(28)10-16/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1
InChIKeyUIOMBLOSNYYXML-XMMPIXPASA-N
XLogP5.09
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.09
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'}

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Related Compounds

methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51529320
methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 999870
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 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 23881034
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2892239
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 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
methyl 4-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3837140
ethyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099369
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4748522
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 999860) is methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-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)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UIOMBLOSNYYXML-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN2O6/c1-15-23(26(32)35-4)24(25-19(29-15)12-27(2,3)13-21(25)31)17-8-9-22(20(11-17)30(33)34)36-14-16-6-5-7-18(28)10-16/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1.
What are the key properties of methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 999860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).