1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one

C21H22O6 — CID 175453520

IUPAC1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESC=C(C)CCc1cc(C(=O)C=Cc2c(O)cc(OC)c(O)c2O)ccc1O
InChIInChI=1S/C21H22O6/c1-12(2)4-5-13-10-14(6-8-16(13)22)17(23)9-7-15-18(24)11-19(27-3)21(26)20(15)25/h6-11,22,24-26H,1,4-5H2,2-3H3
InChIKeyWFDBJHXCQFSAFI-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one

1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 175453520) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one
PubChem CID175453520
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESC=C(C)CCc1cc(C(=O)C=Cc2c(O)cc(OC)c(O)c2O)ccc1O
InChIInChI=1S/C21H22O6/c1-12(2)4-5-13-10-14(6-8-16(13)22)17(23)9-7-15-18(24)11-19(27-3)21(26)20(15)25/h6-11,22,24-26H,1,4-5H2,2-3H3
InChIKeyWFDBJHXCQFSAFI-UHFFFAOYSA-N
XLogP3.92
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
CID 141464813
(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 53361356
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
(E)-1-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381962
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 10473311
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
2-(3-methylbut-3-enyl)benzene-1,4-diol
CID 23318481
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 175453520) is 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one is C=C(C)CCc1cc(C(=O)C=Cc2c(O)cc(OC)c(O)c2O)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WFDBJHXCQFSAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-12(2)4-5-13-10-14(6-8-16(13)22)17(23)9-7-15-18(24)11-19(27-3)21(26)20(15)25/h6-11,22,24-26H,1,4-5H2,2-3H3.
What are the key properties of 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one?
1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 370.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175453520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).