(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C20H20O4 — CID 90681068

IUPAC(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H20O4/c1-14(2)12-13-24-19-5-3-4-17(22)20(19)18(23)11-8-15-6-9-16(21)10-7-15/h3-12,21-22H,13H2,1-2H3/b11-8+
InChIKeyBXHTYEKOMVFBDT-DHZHZOJOSA-N
MW324.38 g/mol
LogP4.34
Rot. Bonds6

About (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 90681068) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID90681068
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H20O4/c1-14(2)12-13-24-19-5-3-4-17(22)20(19)18(23)11-8-15-6-9-16(21)10-7-15/h3-12,21-22H,13H2,1-2H3/b11-8+
InChIKeyBXHTYEKOMVFBDT-DHZHZOJOSA-N
XLogP4.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 24970523
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 68829539
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 90681068) is (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is BXHTYEKOMVFBDT-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20O4/c1-14(2)12-13-24-19-5-3-4-17(22)20(19)18(23)11-8-15-6-9-16(21)10-7-15/h3-12,21-22H,13H2,1-2H3/b11-8+.
What are the key properties of (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90681068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).