(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate

C34H42F2O4 — CID 14495670

IUPAC(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H42F2O4/c1-3-5-7-9-11-12-24-38-29-20-18-27(19-21-29)26-14-16-28(17-15-26)34(37)40-31-23-22-30(32(35)33(31)36)39-25-13-10-8-6-4-2/h14-23H,3-13,24-25H2,1-2H3
InChIKeyOFBLURMZRSVZOA-UHFFFAOYSA-N
MW552.70 g/mol
LogP9.94
Rot. Bonds18

About (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate

(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate (PubChem CID 14495670) has the molecular formula C34H42F2O4 and a molecular weight of 552.70 g/mol. Its IUPAC name is (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
PubChem CID14495670
Molecular FormulaC34H42F2O4
Molecular Weight552.70 g/mol
Exact Mass552.31
IUPAC Name(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H42F2O4/c1-3-5-7-9-11-12-24-38-29-20-18-27(19-21-29)26-14-16-28(17-15-26)34(37)40-31-23-22-30(32(35)33(31)36)39-25-13-10-8-6-4-2/h14-23H,3-13,24-25H2,1-2H3
InChIKeyOFBLURMZRSVZOA-UHFFFAOYSA-N
XLogP9.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 59.94
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-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-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
CID 67896868
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate?
The IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate (CID 14495670) is (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OCCCCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate?
The InChIKey is OFBLURMZRSVZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2O4/c1-3-5-7-9-11-12-24-38-29-20-18-27(19-21-29)26-14-16-28(17-15-26)34(37)40-31-23-22-30(32(35)33(31)36)39-25-13-10-8-6-4-2/h14-23H,3-13,24-25H2,1-2H3.
What are the key properties of (2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate?
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate has a molecular weight of 552.70 g/mol, XLogP of 9.94, 18 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-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 14495670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).