1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione

C28H30O3 — CID 175112409

IUPAC1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione
SMILESC=CCc1ccc(C(=C)C(=O)CC(=O)C=Cc2ccc(OC3CCCCC3)cc2)cc1
InChIInChI=1S/C28H30O3/c1-3-7-22-10-15-24(16-11-22)21(2)28(30)20-25(29)17-12-23-13-18-27(19-14-23)31-26-8-5-4-6-9-26/h3,10-19,26H,1-2,4-9,20H2
InChIKeyRKOFNUIWOYOBQM-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.38
Rot. Bonds10

About 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione

1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 175112409) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione
PubChem CID175112409
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione
SMILESC=CCc1ccc(C(=C)C(=O)CC(=O)C=Cc2ccc(OC3CCCCC3)cc2)cc1
InChIInChI=1S/C28H30O3/c1-3-7-22-10-15-24(16-11-22)21(2)28(30)20-25(29)17-12-23-13-18-27(19-14-23)31-26-8-5-4-6-9-26/h3,10-19,26H,1-2,4-9,20H2
InChIKeyRKOFNUIWOYOBQM-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyloxy-4-prop-2-enylbenzene
CID 114520509
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
4-cycloheptyloxybenzamide
CID 141109251
(Z)-2-(4-cyclopentyloxyphenyl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 87567769
3-(4-cyclopentyloxyphenyl)-N-cyclopropyl-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74440262
3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid
CID 82161370
4-[(4-cyclohexyloxyphenyl)methoxy]benzaldehyde
CID 87615692
4-cyclopentyloxybenzaldehyde
CID 3152724
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate
CID 131993878
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
4-cyclohexyloxy-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 110000518
2-(4-cyclopentyloxyphenyl)acetamide
CID 82493829

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione (CID 175112409) is 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione is C=CCc1ccc(C(=C)C(=O)CC(=O)C=Cc2ccc(OC3CCCCC3)cc2)cc1.
What is the InChIKey of 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is RKOFNUIWOYOBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-3-7-22-10-15-24(16-11-22)21(2)28(30)20-25(29)17-12-23-13-18-27(19-14-23)31-26-8-5-4-6-9-26/h3,10-19,26H,1-2,4-9,20H2.
What are the key properties of 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione?
1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 414.55 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyloxyphenyl)-6-(4-prop-2-enylphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 175112409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).