cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H25F2NO3 — CID 2873160

IUPACcyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H25F2NO3/c1-13-20(23(28)29-15-6-3-2-4-7-15)21(14-10-11-16(24)17(25)12-14)22-18(26-13)8-5-9-19(22)27/h10-12,15,21,26H,2-9H2,1H3
InChIKeyYVZIFPKPWHBCQS-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.81
Rot. Bonds3

About cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2873160) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2873160
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Namecyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H25F2NO3/c1-13-20(23(28)29-15-6-3-2-4-7-15)21(14-10-11-16(24)17(25)12-14)22-18(26-13)8-5-9-19(22)27/h10-12,15,21,26H,2-9H2,1H3
InChIKeyYVZIFPKPWHBCQS-UHFFFAOYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2873160) is cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YVZIFPKPWHBCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-13-20(23(28)29-15-6-3-2-4-7-15)21(14-10-11-16(24)17(25)12-14)22-18(26-13)8-5-9-19(22)27/h10-12,15,21,26H,2-9H2,1H3.
What are the key properties of cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2873160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).