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

C28H28FNO6 — CID 6559526

IUPAC3-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
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1
InChIInChI=1S/C28H28FNO6/c1-15-12-21-25(26(31)22(15)27(32)35-4)24(18-6-5-7-19(29)13-18)23(16(2)30-21)28(33)36-14-17-8-10-20(34-3)11-9-17/h5-11,13,15,22,24,30H,12,14H2,1-4H3/t15-,22+,24+/m1/s1
InChIKeyJOASUGIRDJWOAK-LIAVLPADSA-N
MW493.53 g/mol
LogP4.19
Rot. Bonds6

About 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

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 (PubChem CID 6559526) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID6559526
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name3-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
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1
InChIInChI=1S/C28H28FNO6/c1-15-12-21-25(26(31)22(15)27(32)35-4)24(18-6-5-7-19(29)13-18)23(16(2)30-21)28(33)36-14-17-8-10-20(34-3)11-9-17/h5-11,13,15,22,24,30H,12,14H2,1-4H3/t15-,22+,24+/m1/s1
InChIKeyJOASUGIRDJWOAK-LIAVLPADSA-N
XLogP4.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048920
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-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6549742
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
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-[(4-methoxyphenyl)methyl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124716641
3-O-[(4-methoxyphenyl)methyl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51560675
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559802
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
(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is JOASUGIRDJWOAK-LIAVLPADSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-15-12-21-25(26(31)22(15)27(32)35-4)24(18-6-5-7-19(29)13-18)23(16(2)30-21)28(33)36-14-17-8-10-20(34-3)11-9-17/h5-11,13,15,22,24,30H,12,14H2,1-4H3/t15-,22+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6559526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).