(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one

C20H20O — CID 139039504

IUPAC(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C20H20O/c21-20-18(15-16-9-3-1-4-10-16)13-7-8-14-19(20)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2/b18-15+/t19-/m1/s1
InChIKeyDJOWQPXPKKNQPN-LRXXLLMYSA-N
MW276.38 g/mol
LogP5.00
Rot. Bonds2

About (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one

(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one (PubChem CID 139039504) has the molecular formula C20H20O and a molecular weight of 276.38 g/mol. Its IUPAC name is (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one.

Molecular Properties

Compound Name(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
PubChem CID139039504
Molecular FormulaC20H20O
Molecular Weight276.38 g/mol
Exact Mass276.15
IUPAC Name(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C20H20O/c21-20-18(15-16-9-3-1-4-10-16)13-7-8-14-19(20)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2/b18-15+/t19-/m1/s1
InChIKeyDJOWQPXPKKNQPN-LRXXLLMYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one
CID 9042212
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
CID 9042227
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2Z)-2-benzylidene-5-cyclopentylcyclohexan-1-one
CID 68642899
(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one
CID 9042236
2-benzylidenecyclobutan-1-one
CID 73042587
(4Z)-4-benzylidene-2,3-dihydronaphthalen-1-one
CID 10399128
(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
CID 5468410
(2E)-2-benzylidene-6-butylcyclohexan-1-one
CID 67745313
2-[(3-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68643139

Frequently Asked Questions

What is the IUPAC name of (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one?
The IUPAC name of (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one (CID 139039504) is (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one.
What is the SMILES notation for (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one?
The canonical SMILES for (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one is O=C1/C(=C/c2ccccc2)CCCC[C@@H]1c1ccccc1.
What is the InChIKey of (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one?
The InChIKey is DJOWQPXPKKNQPN-LRXXLLMYSA-N. The full InChI is InChI=1S/C20H20O/c21-20-18(15-16-9-3-1-4-10-16)13-7-8-14-19(20)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2/b18-15+/t19-/m1/s1.
What are the key properties of (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one?
(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one has a molecular weight of 276.38 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one is sourced from PubChem (CID 139039504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).