2-anthracen-9-yl-4H-1,3-benzodioxine

C22H16O2 — CID 11716584

IUPAC2-anthracen-9-yl-4H-1,3-benzodioxine
SMILESc1ccc2c(c1)COC(c1c3ccccc3cc3ccccc13)O2
InChIInChI=1S/C22H16O2/c1-4-10-18-15(7-1)13-16-8-2-5-11-19(16)21(18)22-23-14-17-9-3-6-12-20(17)24-22/h1-13,22H,14H2
InChIKeyAROHOQDCHDDFFZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.60
Rot. Bonds1

About 2-anthracen-9-yl-4H-1,3-benzodioxine

2-anthracen-9-yl-4H-1,3-benzodioxine (PubChem CID 11716584) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-anthracen-9-yl-4H-1,3-benzodioxine.

Molecular Properties

Compound Name2-anthracen-9-yl-4H-1,3-benzodioxine
PubChem CID11716584
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name2-anthracen-9-yl-4H-1,3-benzodioxine
SMILESc1ccc2c(c1)COC(c1c3ccccc3cc3ccccc13)O2
InChIInChI=1S/C22H16O2/c1-4-10-18-15(7-1)13-16-8-2-5-11-19(16)21(18)22-23-14-17-9-3-6-12-20(17)24-22/h1-13,22H,14H2
InChIKeyAROHOQDCHDDFFZ-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-anthracen-9-yloxirane
CID 102063166
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione
CID 46855393
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191
2-methyl-2,3-dihydro-1-benzofuran;hydrochloride
CID 140983033
4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 175962602
3-(1-benzofuran-2-yl)-1H-benzo[f][1,3]benzodioxine
CID 176765840
(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol
CID 10336487
anthracene;9H-xanthene
CID 141402821
(2R)-2-anthracen-9-yl-2,3-dihydropyran-4-one
CID 86338425
(4R)-4-anthracen-9-yl-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187535
2-(anthracen-9-ylmethyl)oxirane
CID 54367420

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-4H-1,3-benzodioxine?
The IUPAC name of 2-anthracen-9-yl-4H-1,3-benzodioxine (CID 11716584) is 2-anthracen-9-yl-4H-1,3-benzodioxine.
What is the SMILES notation for 2-anthracen-9-yl-4H-1,3-benzodioxine?
The canonical SMILES for 2-anthracen-9-yl-4H-1,3-benzodioxine is c1ccc2c(c1)COC(c1c3ccccc3cc3ccccc13)O2.
What is the InChIKey of 2-anthracen-9-yl-4H-1,3-benzodioxine?
The InChIKey is AROHOQDCHDDFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2/c1-4-10-18-15(7-1)13-16-8-2-5-11-19(16)21(18)22-23-14-17-9-3-6-12-20(17)24-22/h1-13,22H,14H2.
What are the key properties of 2-anthracen-9-yl-4H-1,3-benzodioxine?
2-anthracen-9-yl-4H-1,3-benzodioxine has a molecular weight of 312.37 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-4H-1,3-benzodioxine is sourced from PubChem (CID 11716584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).