(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate

C33H40F2O3 — CID 54355372

IUPAC(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C33H40F2O3/c1-3-5-7-8-9-10-12-24-37-29-21-18-26(19-22-29)25-14-16-28(17-15-25)33(36)38-30-23-20-27(13-11-6-4-2)31(34)32(30)35/h14-23H,3-13,24H2,1-2H3
InChIKeyUITCWAUGFGJFLX-UHFFFAOYSA-N
MW522.68 g/mol
LogP9.71
Rot. Bonds16

About (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate

(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate (PubChem CID 54355372) has the molecular formula C33H40F2O3 and a molecular weight of 522.68 g/mol. Its IUPAC name is (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
PubChem CID54355372
Molecular FormulaC33H40F2O3
Molecular Weight522.68 g/mol
Exact Mass522.29
IUPAC Name(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C33H40F2O3/c1-3-5-7-8-9-10-12-24-37-29-21-18-26(19-22-29)25-14-16-28(17-15-25)33(36)38-30-23-20-27(13-11-6-4-2)31(34)32(30)35/h14-23H,3-13,24H2,1-2H3
InChIKeyUITCWAUGFGJFLX-UHFFFAOYSA-N
XLogP9.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
CID 14495676
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
CID 67896868
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
CID 54280882
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate?
The IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate (CID 54355372) is (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate.
What is the SMILES notation for (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate?
The canonical SMILES for (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate is CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate?
The InChIKey is UITCWAUGFGJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O3/c1-3-5-7-8-9-10-12-24-37-29-21-18-26(19-22-29)25-14-16-28(17-15-25)33(36)38-30-23-20-27(13-11-6-4-2)31(34)32(30)35/h14-23H,3-13,24H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate?
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate has a molecular weight of 522.68 g/mol, XLogP of 9.71, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate is sourced from PubChem (CID 54355372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).