3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid

C26H31F2NO4 — CID 143435810

IUPAC3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)CC)cc21
InChIInChI=1S/C26H31F2NO4/c1-6-26(27,28)33-22-10-8-17(9-11-24(31)32)13-19(22)18-14-21-20(12-16(18)3)25(4,5)15-23(30)29(21)7-2/h8,10,12-14H,6-7,9,11,15H2,1-5H3,(H,31,32)
InChIKeyFAPGHFOQGBWMRT-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.10
Rot. Bonds8

About 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid

3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid (PubChem CID 143435810) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid
PubChem CID143435810
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)CC)cc21
InChIInChI=1S/C26H31F2NO4/c1-6-26(27,28)33-22-10-8-17(9-11-24(31)32)13-19(22)18-14-21-20(12-16(18)3)25(4,5)15-23(30)29(21)7-2/h8,10,12-14H,6-7,9,11,15H2,1-5H3,(H,31,32)
InChIKeyFAPGHFOQGBWMRT-UHFFFAOYSA-N
XLogP6.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid (CID 143435810) is 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid is CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)CC)cc21.
What is the InChIKey of 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid?
The InChIKey is FAPGHFOQGBWMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-6-26(27,28)33-22-10-8-17(9-11-24(31)32)13-19(22)18-14-21-20(12-16(18)3)25(4,5)15-23(30)29(21)7-2/h8,10,12-14H,6-7,9,11,15H2,1-5H3,(H,31,32).
What are the key properties of 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid?
3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid has a molecular weight of 459.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid is sourced from PubChem (CID 143435810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).