ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate

C26H28F6O4 — CID 134949375

IUPACethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(C(c2ccc(CCC(=O)OCC)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H28F6O4/c1-3-35-21(33)15-9-17-5-11-19(12-6-17)23(25(27,28)29)24(26(30,31)32)20-13-7-18(8-14-20)10-16-22(34)36-4-2/h5-8,11-14,23-24H,3-4,9-10,15-16H2,1-2H3
InChIKeyNNXBYHPHQOHAHQ-UHFFFAOYSA-N
MW518.49 g/mol
LogP6.67
Rot. Bonds11

About ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate

ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate (PubChem CID 134949375) has the molecular formula C26H28F6O4 and a molecular weight of 518.49 g/mol. Its IUPAC name is ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate
PubChem CID134949375
Molecular FormulaC26H28F6O4
Molecular Weight518.49 g/mol
Exact Mass518.19
IUPAC Nameethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(C(c2ccc(CCC(=O)OCC)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H28F6O4/c1-3-35-21(33)15-9-17-5-11-19(12-6-17)23(25(27,28)29)24(26(30,31)32)20-13-7-18(8-14-20)10-16-22(34)36-4-2/h5-8,11-14,23-24H,3-4,9-10,15-16H2,1-2H3
InChIKeyNNXBYHPHQOHAHQ-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate with MolForge

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Related Compounds

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CID 62469
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CID 108879
4-Biphenylylacetic acid ethyl ester
CID 26436
Nitroflurbiprofen
CID 119387
Flurbiprofen Methyl Ester
CID 4127
Fluenetil
CID 20288
Ethyl 10-(2-iodophenyl)undecanoate
CID 3037234
Ocufen
CID 23706216
Ethyl diphenylacetate
CID 226748
Diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1142028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate (CID 134949375) is ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(C(C(c2ccc(CCC(=O)OCC)cc2)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate?
The InChIKey is NNXBYHPHQOHAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6O4/c1-3-35-21(33)15-9-17-5-11-19(12-6-17)23(25(27,28)29)24(26(30,31)32)20-13-7-18(8-14-20)10-16-22(34)36-4-2/h5-8,11-14,23-24H,3-4,9-10,15-16H2,1-2H3.
What are the key properties of ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate?
ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate has a molecular weight of 518.49 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate is sourced from PubChem (CID 134949375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).