[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate

C31H34F2O6 — CID 14512171

IUPAC[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(C)C(=O)OCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C31H34F2O6/c1-4-6-7-8-9-20-37-25-16-14-23(15-17-25)22-10-12-24(13-11-22)31(35)39-27-19-18-26(28(32)29(27)33)38-21(3)30(34)36-5-2/h10-19,21H,4-9,20H2,1-3H3
InChIKeyFRYXIJFSLVCQPW-UHFFFAOYSA-N
MW540.60 g/mol
LogP7.53
Rot. Bonds14

About [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate

[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate (PubChem CID 14512171) has the molecular formula C31H34F2O6 and a molecular weight of 540.60 g/mol. Its IUPAC name is [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
PubChem CID14512171
Molecular FormulaC31H34F2O6
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(C)C(=O)OCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C31H34F2O6/c1-4-6-7-8-9-20-37-25-16-14-23(15-17-25)22-10-12-24(13-11-22)31(35)39-27-19-18-26(28(32)29(27)33)38-21(3)30(34)36-5-2/h10-19,21H,4-9,20H2,1-3H3
InChIKeyFRYXIJFSLVCQPW-UHFFFAOYSA-N
XLogP7.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
CID 67896868
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate?
The IUPAC name of [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate (CID 14512171) is [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(C)C(=O)OCC)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate?
The InChIKey is FRYXIJFSLVCQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2O6/c1-4-6-7-8-9-20-37-25-16-14-23(15-17-25)22-10-12-24(13-11-22)31(35)39-27-19-18-26(28(32)29(27)33)38-21(3)30(34)36-5-2/h10-19,21H,4-9,20H2,1-3H3.
What are the key properties of [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate?
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate has a molecular weight of 540.60 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 14512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).