2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C29H32FNO6 — CID 7909876

IUPAC2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F
InChIInChI=1S/C29H32FNO6/c1-5-36-12-13-37-29(33)26-17(2)31-22-14-19(18-10-11-24(34-3)25(16-18)35-4)15-23(32)28(22)27(26)20-8-6-7-9-21(20)30/h6-11,16,19,26-27H,5,12-15H2,1-4H3/t19-,26?,27-/m1/s1
InChIKeyPYMGKGKNSZDAOW-LRAOMWEDSA-N
MW509.57 g/mol
LogP5.00
Rot. Bonds9

About 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7909876) has the molecular formula C29H32FNO6 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7909876
Molecular FormulaC29H32FNO6
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F
InChIInChI=1S/C29H32FNO6/c1-5-36-12-13-37-29(33)26-17(2)31-22-14-19(18-10-11-24(34-3)25(16-18)35-4)15-23(32)28(22)27(26)20-8-6-7-9-21(20)30/h6-11,16,19,26-27H,5,12-15H2,1-4H3/t19-,26?,27-/m1/s1
InChIKeyPYMGKGKNSZDAOW-LRAOMWEDSA-N
XLogP5.00
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909882
2-ethoxyethyl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090316
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902524
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910181
2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909846
propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902512
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909729
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902316
ethyl (4R,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089906
ethyl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909800
2-methoxyethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74712359
2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894707

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7909876) is 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F.
What is the InChIKey of 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is PYMGKGKNSZDAOW-LRAOMWEDSA-N. The full InChI is InChI=1S/C29H32FNO6/c1-5-36-12-13-37-29(33)26-17(2)31-22-14-19(18-10-11-24(34-3)25(16-18)35-4)15-23(32)28(22)27(26)20-8-6-7-9-21(20)30/h6-11,16,19,26-27H,5,12-15H2,1-4H3/t19-,26?,27-/m1/s1.
What are the key properties of 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7909876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).