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

C24H22FNO3 — CID 2847412

IUPACbenzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C24H22FNO3/c1-15-21(24(28)29-14-16-7-3-2-4-8-16)22(17-9-5-10-18(25)13-17)23-19(26-15)11-6-12-20(23)27/h2-5,7-10,13,22,26H,6,11-12,14H2,1H3
InChIKeyXPVPHQJRVKNJQO-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.54
Rot. Bonds4

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

benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847412) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847412
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Namebenzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C24H22FNO3/c1-15-21(24(28)29-14-16-7-3-2-4-8-16)22(17-9-5-10-18(25)13-17)23-19(26-15)11-6-12-20(23)27/h2-5,7-10,13,22,26H,6,11-12,14H2,1H3
InChIKeyXPVPHQJRVKNJQO-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847412) is benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is XPVPHQJRVKNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-15-21(24(28)29-14-16-7-3-2-4-8-16)22(17-9-5-10-18(25)13-17)23-19(26-15)11-6-12-20(23)27/h2-5,7-10,13,22,26H,6,11-12,14H2,1H3.
What are the key properties of benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).