1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one

C20H20O4 — CID 139552111

IUPAC1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(/C=C/c2ccc(OC)cc2)cc(OC)c1O
InChIInChI=1S/C20H20O4/c1-13(2)19(21)17-11-15(12-18(24-4)20(17)22)6-5-14-7-9-16(23-3)10-8-14/h5-12,22H,1H2,2-4H3/b6-5+
InChIKeyQDUWQNSFQXBUOW-AATRIKPKSA-N
MW324.38 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one

1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one (PubChem CID 139552111) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one
PubChem CID139552111
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(/C=C/c2ccc(OC)cc2)cc(OC)c1O
InChIInChI=1S/C20H20O4/c1-13(2)19(21)17-11-15(12-18(24-4)20(17)22)6-5-14-7-9-16(23-3)10-8-14/h5-12,22H,1H2,2-4H3/b6-5+
InChIKeyQDUWQNSFQXBUOW-AATRIKPKSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
2-hydroxy-3-methoxy-5-[(E)-prop-1-enyl]benzoic acid
CID 84819506
4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 72723773
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one (CID 139552111) is 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(/C=C/c2ccc(OC)cc2)cc(OC)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is QDUWQNSFQXBUOW-AATRIKPKSA-N. The full InChI is InChI=1S/C20H20O4/c1-13(2)19(21)17-11-15(12-18(24-4)20(17)22)6-5-14-7-9-16(23-3)10-8-14/h5-12,22H,1H2,2-4H3/b6-5+.
What are the key properties of 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one?
1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 139552111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).