3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one

C19H14O6 — CID 74819196

IUPAC3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1c(C(=O)C=Cc2ccc3c(c2)OCO3)cc(O)c2occc12
InChIInChI=1S/C19H14O6/c1-22-18-12-6-7-23-19(12)15(21)9-13(18)14(20)4-2-11-3-5-16-17(8-11)25-10-24-16/h2-9,21H,10H2,1H3
InChIKeyYNUGACKHHNAYKR-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.77
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 74819196) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID74819196
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1c(C(=O)C=Cc2ccc3c(c2)OCO3)cc(O)c2occc12
InChIInChI=1S/C19H14O6/c1-22-18-12-6-7-23-19(12)15(21)9-13(18)14(20)4-2-11-3-5-16-17(8-11)25-10-24-16/h2-9,21H,10H2,1H3
InChIKeyYNUGACKHHNAYKR-UHFFFAOYSA-N
XLogP3.77
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.77
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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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one (CID 74819196) is 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one is COc1c(C(=O)C=Cc2ccc3c(c2)OCO3)cc(O)c2occc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is YNUGACKHHNAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-22-18-12-6-7-23-19(12)15(21)9-13(18)14(20)4-2-11-3-5-16-17(8-11)25-10-24-16/h2-9,21H,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 338.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 74819196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).