2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate

C17H16F2O4 — CID 2844839

IUPAC2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CC=CCC1C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C17H16F2O4/c1-2-9-22-16(20)12-5-3-4-6-13(12)17(21)23-15-8-7-11(18)10-14(15)19/h2-4,7-8,10,12-13H,1,5-6,9H2
InChIKeyABKPCJYZQKKXBD-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.18
Rot. Bonds5

About 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 2844839) has the molecular formula C17H16F2O4 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID2844839
Molecular FormulaC17H16F2O4
Molecular Weight322.31 g/mol
Exact Mass322.10
IUPAC Name2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CC=CCC1C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C17H16F2O4/c1-2-9-22-16(20)12-5-3-4-6-13(12)17(21)23-15-8-7-11(18)10-14(15)19/h2-4,7-8,10,12-13H,1,5-6,9H2
InChIKeyABKPCJYZQKKXBD-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate (CID 2844839) is 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate is C=CCOC(=O)C1CC=CCC1C(=O)Oc1ccc(F)cc1F.
What is the InChIKey of 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ABKPCJYZQKKXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4/c1-2-9-22-16(20)12-5-3-4-6-13(12)17(21)23-15-8-7-11(18)10-14(15)19/h2-4,7-8,10,12-13H,1,5-6,9H2.
What are the key properties of 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 322.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,4-difluorophenyl) 1-O-prop-2-enyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 2844839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).