3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione

C18H16F2O3 — CID 118616244

IUPAC3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1ccc(C2C(=O)C3CCC(C3)C2=O)c(OC(F)F)c1
InChIInChI=1S/C18H16F2O3/c1-2-3-10-4-7-13(14(8-10)23-18(19)20)15-16(21)11-5-6-12(9-11)17(15)22/h4,7-8,11-12,15,18H,5-6,9H2,1H3
InChIKeyGDLSILYUGASQIL-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.31
Rot. Bonds3

About 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione

3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 118616244) has the molecular formula C18H16F2O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID118616244
Molecular FormulaC18H16F2O3
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCC#Cc1ccc(C2C(=O)C3CCC(C3)C2=O)c(OC(F)F)c1
InChIInChI=1S/C18H16F2O3/c1-2-3-10-4-7-13(14(8-10)23-18(19)20)15-16(21)11-5-6-12(9-11)17(15)22/h4,7-8,11-12,15,18H,5-6,9H2,1H3
InChIKeyGDLSILYUGASQIL-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118610808
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397
(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381985
(1S,2R,6S,7R,8R)-8-(hydroxymethyl)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 146552383
3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90253295
3-(4-ethynyl-2-methoxy-6-methylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 118548809
(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90722662
1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-dione
CID 68997398
1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione
CID 68996737
4-chloro-2-(difluoromethoxy)-1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 139947205
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 118616244) is 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione is CC#Cc1ccc(C2C(=O)C3CCC(C3)C2=O)c(OC(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is GDLSILYUGASQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O3/c1-2-3-10-4-7-13(14(8-10)23-18(19)20)15-16(21)11-5-6-12(9-11)17(15)22/h4,7-8,11-12,15,18H,5-6,9H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 318.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 118616244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).