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

C33H32FNO5 — CID 7894707

IUPAC2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1OC
InChIInChI=1S/C33H32FNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(22-9-12-25(34)13-10-22)32-26(35-20)17-24(18-27(32)36)23-11-14-28(38-2)29(19-23)39-3/h4-14,19,24,30-31H,15-18H2,1-3H3/t24-,30?,31+/m1/s1
InChIKeyVQHMUJHVFFXAQS-IYAVVDSWSA-N
MW541.62 g/mol
LogP6.20
Rot. Bonds8

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

2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7894707) has the molecular formula C33H32FNO5 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7894707
Molecular FormulaC33H32FNO5
Molecular Weight541.62 g/mol
Exact Mass541.23
IUPAC Name2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1OC
InChIInChI=1S/C33H32FNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(22-9-12-25(34)13-10-22)32-26(35-20)17-24(18-27(32)36)23-11-14-28(38-2)29(19-23)39-3/h4-14,19,24,30-31H,15-18H2,1-3H3/t24-,30?,31+/m1/s1
InChIKeyVQHMUJHVFFXAQS-IYAVVDSWSA-N
XLogP6.20
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894725
2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853223
2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853203
2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853179
benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853169
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902496
2-methoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894734
2-phenylethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084424
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
methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7898205

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 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) is 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is VQHMUJHVFFXAQS-IYAVVDSWSA-N. The full InChI is InChI=1S/C33H32FNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(22-9-12-25(34)13-10-22)32-26(35-20)17-24(18-27(32)36)23-11-14-28(38-2)29(19-23)39-3/h4-14,19,24,30-31H,15-18H2,1-3H3/t24-,30?,31+/m1/s1.
What are the key properties of 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 541.62 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7894707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).