3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C21H22O4 — CID 156775000

IUPAC3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC=CC(C)C)cc2O)cc1
InChIInChI=1S/C21H22O4/c1-15(2)12-13-25-19-10-6-17(21(23)14-19)7-11-20(22)16-4-8-18(24-3)9-5-16/h4-15,23H,1-3H3
InChIKeyRTMGOYJSOOYGOA-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.85
Rot. Bonds7

About 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 156775000) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID156775000
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC=CC(C)C)cc2O)cc1
InChIInChI=1S/C21H22O4/c1-15(2)12-13-25-19-10-6-17(21(23)14-19)7-11-20(22)16-4-8-18(24-3)9-5-16/h4-15,23H,1-3H3
InChIKeyRTMGOYJSOOYGOA-UHFFFAOYSA-N
XLogP4.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(2E,4E)-5-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)penta-2,4-dien-1-one
CID 127037969
1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one
CID 175400794
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54156856
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
5-methoxy-2-[(E)-prop-1-enyl]phenol
CID 18539717
1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 163103777
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 156775000) is 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(OC=CC(C)C)cc2O)cc1.
What is the InChIKey of 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RTMGOYJSOOYGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-15(2)12-13-25-19-10-6-17(21(23)14-19)7-11-20(22)16-4-8-18(24-3)9-5-16/h4-15,23H,1-3H3.
What are the key properties of 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(3-methylbut-1-enoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 156775000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).