3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid

C26H27F2NO4 — CID 143435733

IUPAC3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid
SMILESCCn1c(=O)c2c(c3cc(-c4cc(CCC(=O)O)ccc4OC(F)(F)CC)ccc31)CCC2
InChIInChI=1S/C26H27F2NO4/c1-3-26(27,28)33-23-12-8-16(9-13-24(30)31)14-20(23)17-10-11-22-21(15-17)18-6-5-7-19(18)25(32)29(22)4-2/h8,10-12,14-15H,3-7,9,13H2,1-2H3,(H,30,31)
InChIKeySSOOSQBERGZDPO-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.58
Rot. Bonds8

About 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid

3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid (PubChem CID 143435733) has the molecular formula C26H27F2NO4 and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid
PubChem CID143435733
Molecular FormulaC26H27F2NO4
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid
SMILESCCn1c(=O)c2c(c3cc(-c4cc(CCC(=O)O)ccc4OC(F)(F)CC)ccc31)CCC2
InChIInChI=1S/C26H27F2NO4/c1-3-26(27,28)33-23-12-8-16(9-13-24(30)31)14-20(23)17-10-11-22-21(15-17)18-6-5-7-19(18)25(32)29(22)4-2/h8,10-12,14-15H,3-7,9,13H2,1-2H3,(H,30,31)
InChIKeySSOOSQBERGZDPO-UHFFFAOYSA-N
XLogP5.58
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid (CID 143435733) is 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid is CCn1c(=O)c2c(c3cc(-c4cc(CCC(=O)O)ccc4OC(F)(F)CC)ccc31)CCC2.
What is the InChIKey of 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid?
The InChIKey is SSOOSQBERGZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO4/c1-3-26(27,28)33-23-12-8-16(9-13-24(30)31)14-20(23)17-10-11-22-21(15-17)18-6-5-7-19(18)25(32)29(22)4-2/h8,10-12,14-15H,3-7,9,13H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid?
3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid has a molecular weight of 455.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid is sourced from PubChem (CID 143435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).