(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one

C17H16O6 — CID 57402432

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1O
InChIInChI=1S/C17H16O6/c1-22-10-23-17-9-13(19)4-2-11(17)3-7-15(20)14-6-5-12(18)8-16(14)21/h2-9,18-19,21H,10H2,1H3/b7-3+
InChIKeyBASVKIUIZBYGSE-XVNBXDOJSA-N
MW316.31 g/mol
LogP2.68
Rot. Bonds6

About (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one

(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 57402432) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID57402432
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1O
InChIInChI=1S/C17H16O6/c1-22-10-23-17-9-13(19)4-2-11(17)3-7-15(20)14-6-5-12(18)8-16(14)21/h2-9,18-19,21H,10H2,1H3/b7-3+
InChIKeyBASVKIUIZBYGSE-XVNBXDOJSA-N
XLogP2.68
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
[4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-3-ethoxyphenyl] dodecanoate
CID 139826367
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(E)-3-(4-chloro-2-hydroxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 175887439
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one (CID 57402432) is (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1O.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is BASVKIUIZBYGSE-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H16O6/c1-22-10-23-17-9-13(19)4-2-11(17)3-7-15(20)14-6-5-12(18)8-16(14)21/h2-9,18-19,21H,10H2,1H3/b7-3+.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 316.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57402432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).