propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H30FNO5 — CID 3132463

IUPACpropyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccccc1F
InChIInChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3
InChIKeyJYAOIVVCGRSAFZ-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.16
Rot. Bonds7

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

propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3132463) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3132463
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Namepropyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccccc1F
InChIInChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3
InChIKeyJYAOIVVCGRSAFZ-UHFFFAOYSA-N
XLogP5.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3132463) is propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccccc1F.
What is the InChIKey of propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JYAOIVVCGRSAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3.
What are the key properties of propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3132463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).