(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one

C32H36O2 — CID 102385092

IUPAC(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(/C=C4\CC[C@@H](C)CC4=O)cc3)cc2)cc1
InChIInChI=1S/C32H36O2/c1-3-4-5-6-21-34-31-19-17-29(18-20-31)28-15-13-27(14-16-28)26-11-8-25(9-12-26)23-30-10-7-24(2)22-32(30)33/h8-9,11-20,23-24H,3-7,10,21-22H2,1-2H3/b30-23+/t24-/m1/s1
InChIKeyVDBMVGUMXIMZPN-QICKNKRUSA-N
MW452.64 g/mol
LogP8.75
Rot. Bonds9

About (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one

(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one (PubChem CID 102385092) has the molecular formula C32H36O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
PubChem CID102385092
Molecular FormulaC32H36O2
Molecular Weight452.64 g/mol
Exact Mass452.27
IUPAC Name(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(/C=C4\CC[C@@H](C)CC4=O)cc3)cc2)cc1
InChIInChI=1S/C32H36O2/c1-3-4-5-6-21-34-31-19-17-29(18-20-31)28-15-13-27(14-16-28)26-11-8-25(9-12-26)23-30-10-7-24(2)22-32(30)33/h8-9,11-20,23-24H,3-7,10,21-22H2,1-2H3/b30-23+/t24-/m1/s1
InChIKeyVDBMVGUMXIMZPN-QICKNKRUSA-N
XLogP8.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
cis-(3R,6R)-3-methyl-2-[(E)-2-[4-(4-pentoxyphenyl)phenyl]ethenyl]-6-propan-2-ylcyclohexan-1-one
CID 101003085
4-icosoxybenzaldehyde
CID 23127488
(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538620

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one?
The IUPAC name of (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one (CID 102385092) is (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one.
What is the SMILES notation for (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one?
The canonical SMILES for (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one is CCCCCCOc1ccc(-c2ccc(-c3ccc(/C=C4\CC[C@@H](C)CC4=O)cc3)cc2)cc1.
What is the InChIKey of (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one?
The InChIKey is VDBMVGUMXIMZPN-QICKNKRUSA-N. The full InChI is InChI=1S/C32H36O2/c1-3-4-5-6-21-34-31-19-17-29(18-20-31)28-15-13-27(14-16-28)26-11-8-25(9-12-26)23-30-10-7-24(2)22-32(30)33/h8-9,11-20,23-24H,3-7,10,21-22H2,1-2H3/b30-23+/t24-/m1/s1.
What are the key properties of (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one?
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one has a molecular weight of 452.64 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one is sourced from PubChem (CID 102385092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).