(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one

C21H18F2O — CID 6308455

IUPAC(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CCCC/C1=C\c1ccc(F)cc1
InChIInChI=1S/C21H18F2O/c22-19-9-5-15(6-10-19)13-17-3-1-2-4-18(21(17)24)14-16-7-11-20(23)12-8-16/h5-14H,1-4H2/b17-13+,18-14+
InChIKeyFFITWFGJIYMKRY-HBKJEHTGSA-N
MW324.37 g/mol
LogP5.57
Rot. Bonds2

About (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one

(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one (PubChem CID 6308455) has the molecular formula C21H18F2O and a molecular weight of 324.37 g/mol. Its IUPAC name is (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
PubChem CID6308455
Molecular FormulaC21H18F2O
Molecular Weight324.37 g/mol
Exact Mass324.13
IUPAC Name(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CCCC/C1=C\c1ccc(F)cc1
InChIInChI=1S/C21H18F2O/c22-19-9-5-15(6-10-19)13-17-3-1-2-4-18(21(17)24)14-16-7-11-20(23)12-8-16/h5-14H,1-4H2/b17-13+,18-14+
InChIKeyFFITWFGJIYMKRY-HBKJEHTGSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
3-[(4-fluorophenyl)methylidene]piperidin-2-one
CID 57351446
(6E)-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5396603
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866
(6Z)-2-(1,3-dithian-2-ylidene)-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 100901327
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828
cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one
CID 158989838
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 86097066

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one?
The IUPAC name of (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one (CID 6308455) is (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one.
What is the SMILES notation for (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one?
The canonical SMILES for (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one is O=C1/C(=C/c2ccc(F)cc2)CCCC/C1=C\c1ccc(F)cc1.
What is the InChIKey of (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one?
The InChIKey is FFITWFGJIYMKRY-HBKJEHTGSA-N. The full InChI is InChI=1S/C21H18F2O/c22-19-9-5-15(6-10-19)13-17-3-1-2-4-18(21(17)24)14-16-7-11-20(23)12-8-16/h5-14H,1-4H2/b17-13+,18-14+.
What are the key properties of (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one?
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one has a molecular weight of 324.37 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 6308455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).