2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate

C23H29F3O4 — CID 58307800

IUPAC2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate
SMILESC=C(F)C(=O)OCCOC(=O)c1c(F)ccc(C2CCC(CCCCC)CC2)c1F
InChIInChI=1S/C23H29F3O4/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-12-19(25)20(21(18)26)23(28)30-14-13-29-22(27)15(2)24/h11-12,16-17H,2-10,13-14H2,1H3
InChIKeyKRDAVOXLAXANMD-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.00
Rot. Bonds10

About 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate

2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate (PubChem CID 58307800) has the molecular formula C23H29F3O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate
PubChem CID58307800
Molecular FormulaC23H29F3O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate
SMILESC=C(F)C(=O)OCCOC(=O)c1c(F)ccc(C2CCC(CCCCC)CC2)c1F
InChIInChI=1S/C23H29F3O4/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-12-19(25)20(21(18)26)23(28)30-14-13-29-22(27)15(2)24/h11-12,16-17H,2-10,13-14H2,1H3
InChIKeyKRDAVOXLAXANMD-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate?
The IUPAC name of 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate (CID 58307800) is 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate is C=C(F)C(=O)OCCOC(=O)c1c(F)ccc(C2CCC(CCCCC)CC2)c1F.
What is the InChIKey of 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate?
The InChIKey is KRDAVOXLAXANMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O4/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-12-19(25)20(21(18)26)23(28)30-14-13-29-22(27)15(2)24/h11-12,16-17H,2-10,13-14H2,1H3.
What are the key properties of 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate?
2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate has a molecular weight of 426.48 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroprop-2-enoyloxy)ethyl 2,6-difluoro-3-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 58307800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).