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

C21H22O3 — CID 101433522

IUPAC(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(/C=C/C(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C21H22O3/c1-14(2)4-11-18-20(23)13-10-17(21(18)24)9-12-19(22)16-7-5-15(3)6-8-16/h4-10,12-13,23-24H,11H2,1-3H3/b12-9+
InChIKeySRRTYROZYYWDLA-FMIVXFBMSA-N
MW322.40 g/mol
LogP4.81
Rot. Bonds5

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

(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 101433522) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID101433522
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(/C=C/C(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C21H22O3/c1-14(2)4-11-18-20(23)13-10-17(21(18)24)9-12-19(22)16-7-5-15(3)6-8-16/h4-10,12-13,23-24H,11H2,1-3H3/b12-9+
InChIKeySRRTYROZYYWDLA-FMIVXFBMSA-N
XLogP4.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 10473311
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
(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
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-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 118886995
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 101433522) is (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one is CC(C)=CCc1c(O)ccc(/C=C/C(=O)c2ccc(C)cc2)c1O.
What is the InChIKey of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is SRRTYROZYYWDLA-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22O3/c1-14(2)4-11-18-20(23)13-10-17(21(18)24)9-12-19(22)16-7-5-15(3)6-8-16/h4-10,12-13,23-24H,11H2,1-3H3/b12-9+.
What are the key properties of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 322.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 101433522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).