(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one

C21H22O5 — CID 44577476

IUPAC(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C21H22O5/c1-13(2)7-9-16-18(24)12-19(26-3)20(21(16)25)17(23)10-8-14-5-4-6-15(22)11-14/h4-8,10-12,22,24-25H,9H2,1-3H3/b10-8+
InChIKeyPTLWKBKFWILIQV-CSKARUKUSA-N
MW354.40 g/mol
LogP4.22
Rot. Bonds6

About (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 44577476) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID44577476
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C21H22O5/c1-13(2)7-9-16-18(24)12-19(26-3)20(21(16)25)17(23)10-8-14-5-4-6-15(22)11-14/h4-8,10-12,22,24-25H,9H2,1-3H3/b10-8+
InChIKeyPTLWKBKFWILIQV-CSKARUKUSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 176592755
(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
CID 155533262
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
CID 118655300
(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 24970523
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
CID 162982716
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738422

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one (CID 44577476) is (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one is COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cccc(O)c1.
What is the InChIKey of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is PTLWKBKFWILIQV-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)7-9-16-18(24)12-19(26-3)20(21(16)25)17(23)10-8-14-5-4-6-15(22)11-14/h4-8,10-12,22,24-25H,9H2,1-3H3/b10-8+.
What are the key properties of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 44577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).