1,2-bis(prop-2-ynoxy)anthracene-9,10-dione

C20H12O4 — CID 102457084

IUPAC1,2-bis(prop-2-ynoxy)anthracene-9,10-dione
SMILESC#CCOc1ccc2c(c1OCC#C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12O4/c1-3-11-23-16-10-9-15-17(20(16)24-12-4-2)19(22)14-8-6-5-7-13(14)18(15)21/h1-2,5-10H,11-12H2
InChIKeyBWWGFLFKFYTOHT-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.49
Rot. Bonds4

About 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione

1,2-bis(prop-2-ynoxy)anthracene-9,10-dione (PubChem CID 102457084) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,2-bis(prop-2-ynoxy)anthracene-9,10-dione
PubChem CID102457084
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name1,2-bis(prop-2-ynoxy)anthracene-9,10-dione
SMILESC#CCOc1ccc2c(c1OCC#C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12O4/c1-3-11-23-16-10-9-15-17(20(16)24-12-4-2)19(22)14-8-6-5-7-13(14)18(15)21/h1-2,5-10H,11-12H2
InChIKeyBWWGFLFKFYTOHT-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-8-prop-2-ynoxyanthracene-9,10-dione
CID 102457087
2-prop-2-ynoxy-1-(2-prop-2-ynoxynaphthalen-1-yl)naphthalene
CID 11175897
4-prop-2-ynoxynaphthalen-1-ol
CID 135353868
2,3-bis(prop-2-ynoxy)phenol
CID 139940757
(2E)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3H-inden-1-one
CID 126374714
8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one
CID 165155625
1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene
CID 167266200
(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
CID 126123842
2-butoxy-1-(3-piperidin-1-ylpropoxy)fluoren-9-one
CID 67569634
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
4-prop-2-ynoxy-1H-quinolin-2-one
CID 46886224
3-prop-2-ynoxythiochromen-4-one
CID 11746030

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione?
The IUPAC name of 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione (CID 102457084) is 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione?
The canonical SMILES for 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione is C#CCOc1ccc2c(c1OCC#C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione?
The InChIKey is BWWGFLFKFYTOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c1-3-11-23-16-10-9-15-17(20(16)24-12-4-2)19(22)14-8-6-5-7-13(14)18(15)21/h1-2,5-10H,11-12H2.
What are the key properties of 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione?
1,2-bis(prop-2-ynoxy)anthracene-9,10-dione has a molecular weight of 316.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(prop-2-ynoxy)anthracene-9,10-dione is sourced from PubChem (CID 102457084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).