2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H28FNO3 — CID 2872609

IUPAC2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H28FNO3/c1-17-23(26(31)32-14-13-18-9-5-4-6-10-18)24(19-11-7-8-12-20(19)28)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,24,29H,13-16H2,1-3H3
InChIKeyNOPGTQHGCKXWIJ-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.22
Rot. Bonds5

About 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2872609) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2872609
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H28FNO3/c1-17-23(26(31)32-14-13-18-9-5-4-6-10-18)24(19-11-7-8-12-20(19)28)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,24,29H,13-16H2,1-3H3
InChIKeyNOPGTQHGCKXWIJ-UHFFFAOYSA-N
XLogP5.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2872609) is 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NOPGTQHGCKXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-17-23(26(31)32-14-13-18-9-5-4-6-10-18)24(19-11-7-8-12-20(19)28)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,24,29H,13-16H2,1-3H3.
What are the key properties of 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2872609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).