(2,3-difluoro-4-propylphenyl) 4-propylbenzoate

C19H20F2O2 — CID 54565764

IUPAC(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(CCC)c(F)c2F)cc1
InChIInChI=1S/C19H20F2O2/c1-3-5-13-7-9-15(10-8-13)19(22)23-16-12-11-14(6-4-2)17(20)18(16)21/h7-12H,3-6H2,1-2H3
InChIKeyZTRWLXIQEHYYSZ-UHFFFAOYSA-N
MW318.36 g/mol
LogP5.09
Rot. Bonds6

About (2,3-difluoro-4-propylphenyl) 4-propylbenzoate

(2,3-difluoro-4-propylphenyl) 4-propylbenzoate (PubChem CID 54565764) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (2,3-difluoro-4-propylphenyl) 4-propylbenzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
PubChem CID54565764
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(CCC)c(F)c2F)cc1
InChIInChI=1S/C19H20F2O2/c1-3-5-13-7-9-15(10-8-13)19(22)23-16-12-11-14(6-4-2)17(20)18(16)21/h7-12H,3-6H2,1-2H3
InChIKeyZTRWLXIQEHYYSZ-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
CID 14495676
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
CID 54280882
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate
CID 118320400

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-propylphenyl) 4-propylbenzoate?
The IUPAC name of (2,3-difluoro-4-propylphenyl) 4-propylbenzoate (CID 54565764) is (2,3-difluoro-4-propylphenyl) 4-propylbenzoate.
What is the SMILES notation for (2,3-difluoro-4-propylphenyl) 4-propylbenzoate?
The canonical SMILES for (2,3-difluoro-4-propylphenyl) 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(CCC)c(F)c2F)cc1.
What is the InChIKey of (2,3-difluoro-4-propylphenyl) 4-propylbenzoate?
The InChIKey is ZTRWLXIQEHYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2/c1-3-5-13-7-9-15(10-8-13)19(22)23-16-12-11-14(6-4-2)17(20)18(16)21/h7-12H,3-6H2,1-2H3.
What are the key properties of (2,3-difluoro-4-propylphenyl) 4-propylbenzoate?
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate has a molecular weight of 318.36 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-propylphenyl) 4-propylbenzoate is sourced from PubChem (CID 54565764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).