3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one

C18H14O4 — CID 142656691

IUPAC3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3ccc4c(c3)OCO4)COC2=O)cc1
InChIInChI=1S/C18H14O4/c1-11-2-4-12(5-3-11)17-14(9-20-18(17)19)13-6-7-15-16(8-13)22-10-21-15/h2-8H,9-10H2,1H3
InChIKeyHHPPIKWKAUGSPJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.19
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one

3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one (PubChem CID 142656691) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one
PubChem CID142656691
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3ccc4c(c3)OCO4)COC2=O)cc1
InChIInChI=1S/C18H14O4/c1-11-2-4-12(5-3-11)17-14(9-20-18(17)19)13-6-7-15-16(8-13)22-10-21-15/h2-8H,9-10H2,1H3
InChIKeyHHPPIKWKAUGSPJ-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
5-methyl-1,3-benzodioxole
CID 142082223
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
3-hydroxy-4-[6-(4-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indol-7-yl]-2H-furan-5-one
CID 141458754
4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one
CID 102085861
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
5-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)pyridin-2-one
CID 58051460
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
7-hydroxy-3-(6-methylnaphthalen-2-yl)-2H-1-benzofuran-4-one
CID 139606899

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one (CID 142656691) is 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one is Cc1ccc(C2=C(c3ccc4c(c3)OCO4)COC2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one?
The InChIKey is HHPPIKWKAUGSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-11-2-4-12(5-3-11)17-14(9-20-18(17)19)13-6-7-15-16(8-13)22-10-21-15/h2-8H,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one?
3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one has a molecular weight of 294.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one is sourced from PubChem (CID 142656691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).