[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate

C19H18F2O6 — CID 66547094

IUPAC[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
SMILESCC(C)=CCC(OC(=O)C(C)(F)F)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C19H18F2O6/c1-9(2)4-7-14(27-18(26)19(3,20)21)10-8-13(24)15-11(22)5-6-12(23)16(15)17(10)25/h4-6,8,14,22-23H,7H2,1-3H3
InChIKeyLAWKMDSTTBLWEZ-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.33
Rot. Bonds5

About [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate

[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate (PubChem CID 66547094) has the molecular formula C19H18F2O6 and a molecular weight of 380.34 g/mol. Its IUPAC name is [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
PubChem CID66547094
Molecular FormulaC19H18F2O6
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
SMILESCC(C)=CCC(OC(=O)C(C)(F)F)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C19H18F2O6/c1-9(2)4-7-14(27-18(26)19(3,20)21)10-8-13(24)15-11(22)5-6-12(23)16(15)17(10)25/h4-6,8,14,22-23H,7H2,1-3H3
InChIKeyLAWKMDSTTBLWEZ-UHFFFAOYSA-N
XLogP3.33
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate
CID 75168340
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
CID 10094894
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 5-methylhexa-3,5-dienoate
CID 162866093
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
CID 10457437
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 71519851
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
CID 71555097
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate
CID 46191120
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
CID 71494875
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 71519917
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 155541605

Frequently Asked Questions

What is the IUPAC name of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate?
The IUPAC name of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate (CID 66547094) is [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate.
What is the SMILES notation for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate?
The canonical SMILES for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate is CC(C)=CCC(OC(=O)C(C)(F)F)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate?
The InChIKey is LAWKMDSTTBLWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O6/c1-9(2)4-7-14(27-18(26)19(3,20)21)10-8-13(24)15-11(22)5-6-12(23)16(15)17(10)25/h4-6,8,14,22-23H,7H2,1-3H3.
What are the key properties of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate?
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate has a molecular weight of 380.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate is sourced from PubChem (CID 66547094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).