(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate

C26H34F2O4 — CID 19103799

IUPAC(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C26H34F2O4/c1-3-5-7-9-11-19-31-22-16-17-23(25(28)24(22)27)32-26(29)20-12-14-21(15-13-20)30-18-10-8-6-4-2/h12-17H,3-11,18-19H2,1-2H3
InChIKeyWVIRQPKGLKCNPM-UHFFFAOYSA-N
MW448.55 g/mol
LogP7.49
Rot. Bonds15

About (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate

(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate (PubChem CID 19103799) has the molecular formula C26H34F2O4 and a molecular weight of 448.55 g/mol. Its IUPAC name is (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
PubChem CID19103799
Molecular FormulaC26H34F2O4
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C26H34F2O4/c1-3-5-7-9-11-19-31-22-16-17-23(25(28)24(22)27)32-26(29)20-12-14-21(15-13-20)30-18-10-8-6-4-2/h12-17H,3-11,18-19H2,1-2H3
InChIKeyWVIRQPKGLKCNPM-UHFFFAOYSA-N
XLogP7.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate?
The IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate (CID 19103799) is (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate.
What is the SMILES notation for (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate?
The canonical SMILES for (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate is CCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate?
The InChIKey is WVIRQPKGLKCNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O4/c1-3-5-7-9-11-19-31-22-16-17-23(25(28)24(22)27)32-26(29)20-12-14-21(15-13-20)30-18-10-8-6-4-2/h12-17H,3-11,18-19H2,1-2H3.
What are the key properties of (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate?
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate has a molecular weight of 448.55 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate is sourced from PubChem (CID 19103799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).