(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

C18H16O6 — CID 6917586

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+
InChIKeyHAIRUBAWLBUWML-HWKANZROSA-N
MW328.32 g/mol
LogP3.03
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6917586) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6917586
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+
InChIKeyHAIRUBAWLBUWML-HWKANZROSA-N
XLogP3.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one (CID 6917586) is (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HAIRUBAWLBUWML-HWKANZROSA-N. The full InChI is InChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 328.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6917586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).