(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate

C23H28F2O2 — CID 54220318

IUPAC(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(CCCCC)c(F)c2F)cc1
InChIInChI=1S/C23H28F2O2/c1-3-5-7-9-17-11-13-19(14-12-17)23(26)27-20-16-15-18(10-8-6-4-2)21(24)22(20)25/h11-16H,3-10H2,1-2H3
InChIKeyQCCXAXOVULPFEN-UHFFFAOYSA-N
MW374.47 g/mol
LogP6.65
Rot. Bonds10

About (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate

(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate (PubChem CID 54220318) has the molecular formula C23H28F2O2 and a molecular weight of 374.47 g/mol. Its IUPAC name is (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
PubChem CID54220318
Molecular FormulaC23H28F2O2
Molecular Weight374.47 g/mol
Exact Mass374.21
IUPAC Name(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(CCCCC)c(F)c2F)cc1
InChIInChI=1S/C23H28F2O2/c1-3-5-7-9-17-11-13-19(14-12-17)23(26)27-20-16-15-18(10-8-6-4-2)21(24)22(20)25/h11-16H,3-10H2,1-2H3
InChIKeyQCCXAXOVULPFEN-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentylphenyl) 4-ethoxybenzoate
CID 14495676
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
CID 54280882
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate?
The IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate (CID 54220318) is (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate.
What is the SMILES notation for (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate?
The canonical SMILES for (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(CCCCC)c(F)c2F)cc1.
What is the InChIKey of (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate?
The InChIKey is QCCXAXOVULPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O2/c1-3-5-7-9-17-11-13-19(14-12-17)23(26)27-20-16-15-18(10-8-6-4-2)21(24)22(20)25/h11-16H,3-10H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate?
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate has a molecular weight of 374.47 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate is sourced from PubChem (CID 54220318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).