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

C29H36O3 — CID 5189711

IUPAC2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
SMILESCCCCOc1ccc(C=C2CCCCC(=Cc3ccc(OCCCC)cc3)C2=O)cc1
InChIInChI=1S/C29H36O3/c1-3-5-19-31-27-15-11-23(12-16-27)21-25-9-7-8-10-26(29(25)30)22-24-13-17-28(18-14-24)32-20-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3
InChIKeyDXHBHRMCGDUROF-UHFFFAOYSA-N
MW432.60 g/mol
LogP7.65
Rot. Bonds10

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

2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one (PubChem CID 5189711) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
PubChem CID5189711
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
SMILESCCCCOc1ccc(C=C2CCCCC(=Cc3ccc(OCCCC)cc3)C2=O)cc1
InChIInChI=1S/C29H36O3/c1-3-5-19-31-27-15-11-23(12-16-27)21-25-9-7-8-10-26(29(25)30)22-24-13-17-28(18-14-24)32-20-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3
InChIKeyDXHBHRMCGDUROF-UHFFFAOYSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
2-[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 68643092
(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
CID 24812852
2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one
CID 68643107
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171
(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
CID 71518857
(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione
CID 87668062
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
CID 102385092
2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one
CID 69436627
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one?
The IUPAC name of 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one (CID 5189711) is 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one.
What is the SMILES notation for 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one?
The canonical SMILES for 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one is CCCCOc1ccc(C=C2CCCCC(=Cc3ccc(OCCCC)cc3)C2=O)cc1.
What is the InChIKey of 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one?
The InChIKey is DXHBHRMCGDUROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3/c1-3-5-19-31-27-15-11-23(12-16-27)21-25-9-7-8-10-26(29(25)30)22-24-13-17-28(18-14-24)32-20-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3.
What are the key properties of 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one?
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one has a molecular weight of 432.60 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 5189711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).