diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate

C30H32F2O4 — CID 21217007

IUPACdiethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate
SMILESCCCCCCc1cc(C(=O)OCC)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)OCC
InChIInChI=1S/C30H32F2O4/c1-4-7-8-9-10-22-19-25(29(33)35-5-2)26(20-11-15-23(31)16-12-20)27(28(22)30(34)36-6-3)21-13-17-24(32)18-14-21/h11-19H,4-10H2,1-3H3
InChIKeySOHRKBGAVRCJPG-UHFFFAOYSA-N
MW494.58 g/mol
LogP7.78
Rot. Bonds11

About diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate

diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate (PubChem CID 21217007) has the molecular formula C30H32F2O4 and a molecular weight of 494.58 g/mol. Its IUPAC name is diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate
PubChem CID21217007
Molecular FormulaC30H32F2O4
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Namediethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate
SMILESCCCCCCc1cc(C(=O)OCC)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)OCC
InChIInChI=1S/C30H32F2O4/c1-4-7-8-9-10-22-19-25(29(33)35-5-2)26(20-11-15-23(31)16-12-20)27(28(22)30(34)36-6-3)21-13-17-24(32)18-14-21/h11-19H,4-10H2,1-3H3
InChIKeySOHRKBGAVRCJPG-UHFFFAOYSA-N
XLogP7.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate (CID 21217007) is diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate is CCCCCCc1cc(C(=O)OCC)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate?
The InChIKey is SOHRKBGAVRCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2O4/c1-4-7-8-9-10-22-19-25(29(33)35-5-2)26(20-11-15-23(31)16-12-20)27(28(22)30(34)36-6-3)21-13-17-24(32)18-14-21/h11-19H,4-10H2,1-3H3.
What are the key properties of diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate?
diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate has a molecular weight of 494.58 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(4-fluorophenyl)-5-hexylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 21217007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).