2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C21H23F2NO3 — CID 91226457

IUPAC2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(F)c(F)c2)C2C(=O)CCCC2=N1
InChIInChI=1S/C21H23F2NO3/c1-11(2)10-27-21(26)18-12(3)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)9-13/h7-9,11,19-20H,4-6,10H2,1-3H3
InChIKeyYZYBYULNAOBGSW-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.35
Rot. Bonds4

About 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 91226457) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID91226457
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(F)c(F)c2)C2C(=O)CCCC2=N1
InChIInChI=1S/C21H23F2NO3/c1-11(2)10-27-21(26)18-12(3)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)9-13/h7-9,11,19-20H,4-6,10H2,1-3H3
InChIKeyYZYBYULNAOBGSW-UHFFFAOYSA-N
XLogP4.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 91226457) is 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(F)c(F)c2)C2C(=O)CCCC2=N1.
What is the InChIKey of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is YZYBYULNAOBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-11(2)10-27-21(26)18-12(3)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)9-13/h7-9,11,19-20H,4-6,10H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 91226457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).