(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one

C30H36O6 — CID 11547723

IUPAC(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1cc(/C=C/C(=O)c2ccc(OC3CCCCO3)cc2O)ccc1OC1CCCCO1
InChIInChI=1S/C30H36O6/c1-21(2)9-12-23-19-22(11-16-28(23)36-30-8-4-6-18-34-30)10-15-26(31)25-14-13-24(20-27(25)32)35-29-7-3-5-17-33-29/h9-11,13-16,19-20,29-30,32H,3-8,12,17-18H2,1-2H3/b15-10+
InChIKeyMZMPOZLOAJOZEY-XNTDXEJSSA-N
MW492.61 g/mol
LogP6.61
Rot. Bonds9

About (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one

(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 11547723) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID11547723
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1cc(/C=C/C(=O)c2ccc(OC3CCCCO3)cc2O)ccc1OC1CCCCO1
InChIInChI=1S/C30H36O6/c1-21(2)9-12-23-19-22(11-16-28(23)36-30-8-4-6-18-34-30)10-15-26(31)25-14-13-24(20-27(25)32)35-29-7-3-5-17-33-29/h9-11,13-16,19-20,29-30,32H,3-8,12,17-18H2,1-2H3/b15-10+
InChIKeyMZMPOZLOAJOZEY-XNTDXEJSSA-N
XLogP6.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
CID 142670868
1-(2-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223486
(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 56925805
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 10894846
2-hydroxy-N-methoxy-N-methyl-4-(oxan-2-yloxy)benzamide
CID 129079902
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one (CID 11547723) is (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one is CC(C)=CCc1cc(/C=C/C(=O)c2ccc(OC3CCCCO3)cc2O)ccc1OC1CCCCO1.
What is the InChIKey of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is MZMPOZLOAJOZEY-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H36O6/c1-21(2)9-12-23-19-22(11-16-28(23)36-30-8-4-6-18-34-30)10-15-26(31)25-14-13-24(20-27(25)32)35-29-7-3-5-17-33-29/h9-11,13-16,19-20,29-30,32H,3-8,12,17-18H2,1-2H3/b15-10+.
What are the key properties of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 492.61 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11547723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).