6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C28H28FNO6 — CID 29048920

IUPAC6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1
InChIInChI=1S/C28H28FNO6/c1-16-14-21-25(26(31)22(16)27(32)34-3)24(18-8-7-9-19(29)15-18)23(17(2)30-21)28(33)36-13-12-35-20-10-5-4-6-11-20/h4-11,15-16,22,24,30H,12-14H2,1-3H3/t16-,22-,24-/m0/s1
InChIKeyVWPJANHYJJQFSP-DQLWACAZSA-N
MW493.53 g/mol
LogP4.06
Rot. Bonds7

About 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29048920) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29048920
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1
InChIInChI=1S/C28H28FNO6/c1-16-14-21-25(26(31)22(16)27(32)34-3)24(18-8-7-9-19(29)15-18)23(17(2)30-21)28(33)36-13-12-35-20-10-5-4-6-11-20/h4-11,15-16,22,24,30H,12-14H2,1-3H3/t16-,22-,24-/m0/s1
InChIKeyVWPJANHYJJQFSP-DQLWACAZSA-N
XLogP4.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-O-methyl 3-O-propyl (4S,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667474
6-O-methyl 3-O-(2-propoxyethyl) 4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322699
6-O-methyl 3-O-(2-phenoxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407123
3-O-[(4-methoxyphenyl)methyl] 6-O-methyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559526
3-O-cyclopentyl 6-O-methyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559651
3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51522552
diethyl (4R,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51524053
3-O-cycloheptyl 6-O-methyl (4R,6R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407007
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673
6-O-methyl 3-O-(2-phenoxyethyl) (4S,6S,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124716852
6-O-methyl 3-O-(2-phenoxyethyl) (4S,6R,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706538
6-O-methyl 3-O-(2-phenoxyethyl) 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 17379902

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29048920) is 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1.
What is the InChIKey of 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is VWPJANHYJJQFSP-DQLWACAZSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-16-14-21-25(26(31)22(16)27(32)34-3)24(18-8-7-9-19(29)15-18)23(17(2)30-21)28(33)36-13-12-35-20-10-5-4-6-11-20/h4-11,15-16,22,24,30H,12-14H2,1-3H3/t16-,22-,24-/m0/s1.
What are the key properties of 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 493.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29048920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).