(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

C25H24O8 — CID 53361356

IUPAC(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(O)cc(OC)c(Cc3ccc(O)c(O)c3)c2OC)cc1O
InChIInChI=1S/C25H24O8/c1-31-23-9-5-15(12-22(23)30)18(26)8-6-16-20(28)13-24(32-2)17(25(16)33-3)10-14-4-7-19(27)21(29)11-14/h4-9,11-13,27-30H,10H2,1-3H3/b8-6+
InChIKeyDRHHMLLFTQIHIJ-SOFGYWHQSA-N
MW452.46 g/mol
LogP4.02
Rot. Bonds8

About (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 53361356) has the molecular formula C25H24O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
PubChem CID53361356
Molecular FormulaC25H24O8
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(O)cc(OC)c(Cc3ccc(O)c(O)c3)c2OC)cc1O
InChIInChI=1S/C25H24O8/c1-31-23-9-5-15(12-22(23)30)18(26)8-6-16-20(28)13-24(32-2)17(25(16)33-3)10-14-4-7-19(27)21(29)11-14/h4-9,11-13,27-30H,10H2,1-3H3/b8-6+
InChIKeyDRHHMLLFTQIHIJ-SOFGYWHQSA-N
XLogP4.02
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 175453520
3-(4-ethyl-2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68605130
(E)-1-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381962
(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
CID 159572554
(Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]prop-2-en-1-one
CID 134378132
3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
5-(aminomethyl)-2-methoxyphenol
CID 1132998
3-hydroxy-4-methoxybenzoic acid
CID 12575
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 53361356) is (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(O)cc(OC)c(Cc3ccc(O)c(O)c3)c2OC)cc1O.
What is the InChIKey of (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DRHHMLLFTQIHIJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H24O8/c1-31-23-9-5-15(12-22(23)30)18(26)8-6-16-20(28)13-24(32-2)17(25(16)33-3)10-14-4-7-19(27)21(29)11-14/h4-9,11-13,27-30H,10H2,1-3H3/b8-6+.
What are the key properties of (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 452.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 53361356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).