[4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate

C26H30O3 — CID 134374949

IUPAC[4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(C3CCC(OC(=O)CC)CC3)cc2)cc1
InChIInChI=1S/C26H30O3/c1-4-26(28)29-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-25(27)18(2)3/h5-12,23-24H,2,4,13-17H2,1,3H3
InChIKeyVYZDXUUIISQELD-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.02
Rot. Bonds7

About [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate

[4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate (PubChem CID 134374949) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate.

Molecular Properties

Compound Name[4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate
PubChem CID134374949
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name[4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(C3CCC(OC(=O)CC)CC3)cc2)cc1
InChIInChI=1S/C26H30O3/c1-4-26(28)29-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-25(27)18(2)3/h5-12,23-24H,2,4,13-17H2,1,3H3
InChIKeyVYZDXUUIISQELD-UHFFFAOYSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate?
The IUPAC name of [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate (CID 134374949) is [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate.
What is the SMILES notation for [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate?
The canonical SMILES for [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate is C=C(C)C(=O)Cc1ccc(-c2ccc(C3CCC(OC(=O)CC)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate?
The InChIKey is VYZDXUUIISQELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-4-26(28)29-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-25(27)18(2)3/h5-12,23-24H,2,4,13-17H2,1,3H3.
What are the key properties of [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate?
[4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate has a molecular weight of 390.52 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]cyclohexyl] propanoate is sourced from PubChem (CID 134374949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).