methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C20H21ClN2O5 — CID 1367552

IUPACmethyl (4R)-4-(2-chloro-5-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]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN2O5/c1-10-16(19(25)28-4)17(12-7-11(23(26)27)5-6-13(12)21)18-14(22-10)8-20(2,3)9-15(18)24/h5-7,17,22H,8-9H2,1-4H3/t17-/m0/s1
InChIKeyGRJUPGPBVZEFEP-KRWDZBQOSA-N
MW404.85 g/mol
LogP4.03
Rot. Bonds3

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

methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1367552) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1367552
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Namemethyl (4R)-4-(2-chloro-5-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]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN2O5/c1-10-16(19(25)28-4)17(12-7-11(23(26)27)5-6-13(12)21)18-14(22-10)8-20(2,3)9-15(18)24/h5-7,17,22H,8-9H2,1-4H3/t17-/m0/s1
InChIKeyGRJUPGPBVZEFEP-KRWDZBQOSA-N
XLogP4.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-3H-furo[3,4-b]quinoline-1,8-dione
CID 11843771
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
methyl 2,7,7-trimethyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 23881034
(10R)-10-(2-chloro-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 27858675
methyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099463
methyl 4-(1,3-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 19616221
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
2-methoxyethyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138023

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1367552) is methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-5-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]1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is GRJUPGPBVZEFEP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-10-16(19(25)28-4)17(12-7-11(23(26)27)5-6-13(12)21)18-14(22-10)8-20(2,3)9-15(18)24/h5-7,17,22H,8-9H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1367552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).