(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C21H22O5 — CID 38360783

IUPAC(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c(O)c1O
InChIInChI=1S/C21H22O5/c1-5-21(2,3)16-12-14(20(26-4)19(25)18(16)24)8-11-17(23)13-6-9-15(22)10-7-13/h5-12,22,24-25H,1H2,2-4H3/b11-8+
InChIKeyWECAUVIWKBEGRA-DHZHZOJOSA-N
MW354.40 g/mol
LogP4.17
Rot. Bonds6

About (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 38360783) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID38360783
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c(O)c1O
InChIInChI=1S/C21H22O5/c1-5-21(2,3)16-12-14(20(26-4)19(25)18(16)24)8-11-17(23)13-6-9-15(22)10-7-13/h5-12,22,24-25H,1H2,2-4H3/b11-8+
InChIKeyWECAUVIWKBEGRA-DHZHZOJOSA-N
XLogP4.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178853
(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179110
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173244553
(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
(E)-3-[4-hydroxy-2-methoxy-3,5-bis(prop-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178142
3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 137379036
(E)-3-(4-hydroxy-2-methoxy-3,5-dipropylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178979
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54078864
[5-methoxy-4-[(E)-3-[4-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-2-(2-methylbut-3-en-2-yl)phenyl] acetate
CID 18178818
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 38360783) is (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c(O)c1O.
What is the InChIKey of (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is WECAUVIWKBEGRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22O5/c1-5-21(2,3)16-12-14(20(26-4)19(25)18(16)24)8-11-17(23)13-6-9-15(22)10-7-13/h5-12,22,24-25H,1H2,2-4H3/b11-8+.
What are the key properties of (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 38360783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).