(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H26FNO5 — CID 2949012

IUPAC(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4ccco4)C3)C2c2cccc(F)c2)cc1
InChIInChI=1S/C29H26FNO5/c1-17-26(29(33)36-16-18-8-10-22(34-2)11-9-18)27(19-5-3-6-21(30)13-19)28-23(31-17)14-20(15-24(28)32)25-7-4-12-35-25/h3-13,20,27,31H,14-16H2,1-2H3
InChIKeySNESJKGIEDORGI-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.53
Rot. Bonds6

About (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2949012) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2949012
Molecular FormulaC29H26FNO5
Molecular Weight487.53 g/mol
Exact Mass487.18
IUPAC Name(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4ccco4)C3)C2c2cccc(F)c2)cc1
InChIInChI=1S/C29H26FNO5/c1-17-26(29(33)36-16-18-8-10-22(34-2)11-9-18)27(19-5-3-6-21(30)13-19)28-23(31-17)14-20(15-24(28)32)25-7-4-12-35-25/h3-13,20,27,31H,14-16H2,1-2H3
InChIKeySNESJKGIEDORGI-UHFFFAOYSA-N
XLogP5.53
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307414
(4-methoxyphenyl)methyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1306958
(4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2948969
cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949234
methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1094593
methyl (4R,7R)-4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007428
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
benzyl (4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361284
ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307547
(4-methoxyphenyl)methyl (4R,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262431
ethyl (4S,7R)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359770
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360798

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (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) is (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4ccco4)C3)C2c2cccc(F)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is SNESJKGIEDORGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5/c1-17-26(29(33)36-16-18-8-10-22(34-2)11-9-18)27(19-5-3-6-21(30)13-19)28-23(31-17)14-20(15-24(28)32)25-7-4-12-35-25/h3-13,20,27,31H,14-16H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2949012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).