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

C20H20O4 — CID 11992148

IUPAC(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c1O
InChIInChI=1S/C20H20O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-9,11-12,22-24H,10H2,1-2H3/b11-9+
InChIKeyHDFDQMFITYCMDM-PKNBQFBNSA-N
MW324.38 g/mol
LogP4.21
Rot. Bonds5

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

(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 11992148) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
PubChem CID11992148
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c1O
InChIInChI=1S/C20H20O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-9,11-12,22-24H,10H2,1-2H3/b11-9+
InChIKeyHDFDQMFITYCMDM-PKNBQFBNSA-N
XLogP4.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.21
H-Bond Donors ≤ 53
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-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(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
2,4-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 18546439
(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 24970523
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
(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)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 42607519
1-(2,4-dichloro-6-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 168806063
[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-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-[(1E)-3-methylbuta-1,3-dienyl]phenyl]prop-2-en-1-one
CID 101096321

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 11992148) is (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c1O.
What is the InChIKey of (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is HDFDQMFITYCMDM-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H20O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-9,11-12,22-24H,10H2,1-2H3/b11-9+.
What are the key properties of (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11992148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).