(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one

C18H18O4 — CID 132536610

IUPAC(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1c(C)c(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C
InChIInChI=1S/C18H18O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+
InChIKeyDNXAVGWNSURUCE-MDZDMXLPSA-N
MW298.34 g/mol
LogP3.62
Rot. Bonds4

About (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one

(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one (PubChem CID 132536610) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
PubChem CID132536610
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1c(C)c(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C
InChIInChI=1S/C18H18O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+
InChIKeyDNXAVGWNSURUCE-MDZDMXLPSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
(E)-3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 133083417
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one (CID 132536610) is (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one is COc1c(C)c(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C.
What is the InChIKey of (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is DNXAVGWNSURUCE-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+.
What are the key properties of (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one?
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 132536610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).