(6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one

C22H16F2O2 — CID 101197720

IUPAC(6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C\C=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)C=C1
InChIInChI=1S/C22H16F2O2/c1-26-20-11-13-22(25)17(14-20)6-12-21(15-2-7-18(23)8-3-15)16-4-9-19(24)10-5-16/h2-14H,1H3/b17-6+
InChIKeyFNUAFCHIODOKNA-UBKPWBPPSA-N
MW350.36 g/mol
LogP4.99
Rot. Bonds4

About (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one

(6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one (PubChem CID 101197720) has the molecular formula C22H16F2O2 and a molecular weight of 350.36 g/mol. Its IUPAC name is (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one
PubChem CID101197720
Molecular FormulaC22H16F2O2
Molecular Weight350.36 g/mol
Exact Mass350.11
IUPAC Name(6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C\C=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)C=C1
InChIInChI=1S/C22H16F2O2/c1-26-20-11-13-22(25)17(14-20)6-12-21(15-2-7-18(23)8-3-15)16-4-9-19(24)10-5-16/h2-14H,1H3/b17-6+
InChIKeyFNUAFCHIODOKNA-UBKPWBPPSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one (CID 101197720) is (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one is COC1=C/C(=C\C=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)C=C1.
What is the InChIKey of (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is FNUAFCHIODOKNA-UBKPWBPPSA-N. The full InChI is InChI=1S/C22H16F2O2/c1-26-20-11-13-22(25)17(14-20)6-12-21(15-2-7-18(23)8-3-15)16-4-9-19(24)10-5-16/h2-14H,1H3/b17-6+.
What are the key properties of (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one?
(6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 350.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-4-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101197720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).