3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one

C18H18O4 — CID 27818254

IUPAC3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESCOc1cccc(C(=O)C(C)=C(O)c2cccc(OC)c2)c1
InChIInChI=1S/C18H18O4/c1-12(17(19)13-6-4-8-15(10-13)21-2)18(20)14-7-5-9-16(11-14)22-3/h4-11,19H,1-3H3
InChIKeyVTFDOQOXBAGXFV-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.88
Rot. Bonds5

About 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one

3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one (PubChem CID 27818254) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
PubChem CID27818254
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESCOc1cccc(C(=O)C(C)=C(O)c2cccc(OC)c2)c1
InChIInChI=1S/C18H18O4/c1-12(17(19)13-6-4-8-15(10-13)21-2)18(20)14-7-5-9-16(11-14)22-3/h4-11,19H,1-3H3
InChIKeyVTFDOQOXBAGXFV-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.88
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

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(Z)-2-amino-3-anilino-1-(3-methoxyphenyl)prop-2-en-1-one
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2-(3-methoxyphenyl)-2-oxo-N-propan-2-ylacetamide
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methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
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2-hydroxy-1-(3-methoxyphenyl)ethanone
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CID 91426750

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one (CID 27818254) is 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one is COc1cccc(C(=O)C(C)=C(O)c2cccc(OC)c2)c1.
What is the InChIKey of 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one?
The InChIKey is VTFDOQOXBAGXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(17(19)13-6-4-8-15(10-13)21-2)18(20)14-7-5-9-16(11-14)22-3/h4-11,19H,1-3H3.
What are the key properties of 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one?
3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 27818254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).