3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one

C24H19NO6 — CID 10526002

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1
InChIInChI=1S/C24H19NO6/c1-28-18-7-5-17(6-8-18)24(27)19(11-15-3-2-10-25-13-15)22(23(26)31-24)16-4-9-20-21(12-16)30-14-29-20/h2-10,12-13,27H,11,14H2,1H3
InChIKeyUWRJUMIPKBRANC-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.22
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one (PubChem CID 10526002) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
PubChem CID10526002
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1
InChIInChI=1S/C24H19NO6/c1-28-18-7-5-17(6-8-18)24(27)19(11-15-3-2-10-25-13-15)22(23(26)31-24)16-4-9-20-21(12-16)30-14-29-20/h2-10,12-13,27H,11,14H2,1H3
InChIKeyUWRJUMIPKBRANC-UHFFFAOYSA-N
XLogP3.22
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyridin-4-yl-phenoxy)-hexyl]-2-(2-carboxy-ethyl)-phenoxy}-butyric acid
CID 25192023
7-Benzo[1,3]dioxol-5-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285831
(Z)-7-Benzo[1,3]dioxol-5-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285832
3-Methoxy-4-(pyridin-4-ylmethoxy)benzoic acid
CID 16495727
5-(3,4-dimethoxyphenyl)-3-(3-pyridinylmethylene)-2(3H)-furanone
CID 5407596
(5S,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 9821701
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-isoquinolin-1-ylmethyl-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10671928
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-(2-pyridin-2-yl-ethyl)-pyrrolidine-3-carboxylic acid
CID 10742024
CID 24816567
CID 24816567
(R)-5-(benzo[d][1,3]dioxol-5-yl)-3-(6-fluoropyridin-3-yl)cyclohex-2-enone
CID 42628108
(R)-5-(benzo[d][1,3]dioxol-5-yl)-3-(6-methoxypyridin-3-yl)cyclohex-2-enone
CID 42628201
4-(3-Benzo[1,3]dioxol-5-yl-3-oxo-propyl)-1-benzyl-pyridinium
CID 44396653

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one (CID 10526002) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one?
The InChIKey is UWRJUMIPKBRANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-28-18-7-5-17(6-8-18)24(27)19(11-15-3-2-10-25-13-15)22(23(26)31-24)16-4-9-20-21(12-16)30-14-29-20/h2-10,12-13,27H,11,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one has a molecular weight of 417.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one is sourced from PubChem (CID 10526002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).