(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate

C34H43FO3 — CID 67896868

IUPAC(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(CCC)c3F)cc2)cc1
InChIInChI=1S/C34H43FO3/c1-3-5-6-7-8-9-10-11-12-13-26-37-31-24-22-28(23-25-31)27-18-20-30(21-19-27)34(36)38-32-17-14-16-29(15-4-2)33(32)35/h14,16-25H,3-13,15,26H2,1-2H3
InChIKeyYLJOWEXYCVUYKZ-UHFFFAOYSA-N
MW518.71 g/mol
LogP9.96
Rot. Bonds17

About (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate

(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate (PubChem CID 67896868) has the molecular formula C34H43FO3 and a molecular weight of 518.71 g/mol. Its IUPAC name is (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate.

Molecular Properties

Compound Name(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
PubChem CID67896868
Molecular FormulaC34H43FO3
Molecular Weight518.71 g/mol
Exact Mass518.32
IUPAC Name(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(CCC)c3F)cc2)cc1
InChIInChI=1S/C34H43FO3/c1-3-5-6-7-8-9-10-11-12-13-26-37-31-24-22-28(23-25-31)27-18-20-30(21-19-27)34(36)38-32-17-14-16-29(15-4-2)33(32)35/h14,16-25H,3-13,15,26H2,1-2H3
InChIKeyYLJOWEXYCVUYKZ-UHFFFAOYSA-N
XLogP9.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 59.96
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
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[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-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate?
The IUPAC name of (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate (CID 67896868) is (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate.
What is the SMILES notation for (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate?
The canonical SMILES for (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(CCC)c3F)cc2)cc1.
What is the InChIKey of (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate?
The InChIKey is YLJOWEXYCVUYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FO3/c1-3-5-6-7-8-9-10-11-12-13-26-37-31-24-22-28(23-25-31)27-18-20-30(21-19-27)34(36)38-32-17-14-16-29(15-4-2)33(32)35/h14,16-25H,3-13,15,26H2,1-2H3.
What are the key properties of (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate?
(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate has a molecular weight of 518.71 g/mol, XLogP of 9.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate is sourced from PubChem (CID 67896868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).