1,8-bis(3-iodopropoxy)anthracene-9,10-dione

C20H18I2O4 — CID 634217

IUPAC1,8-bis(3-iodopropoxy)anthracene-9,10-dione
SMILESO=C1c2cccc(OCCCI)c2C(=O)c2c(OCCCI)cccc21
InChIInChI=1S/C20H18I2O4/c21-9-3-11-25-15-7-1-5-13-17(15)20(24)18-14(19(13)23)6-2-8-16(18)26-12-4-10-22/h1-2,5-8H,3-4,9-12H2
InChIKeyDPDHCQWMZQEKNN-UHFFFAOYSA-N
MW576.17 g/mol
LogP4.87
Rot. Bonds8

About 1,8-bis(3-iodopropoxy)anthracene-9,10-dione

1,8-bis(3-iodopropoxy)anthracene-9,10-dione (PubChem CID 634217) has the molecular formula C20H18I2O4 and a molecular weight of 576.17 g/mol. Its IUPAC name is 1,8-bis(3-iodopropoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis(3-iodopropoxy)anthracene-9,10-dione
PubChem CID634217
Molecular FormulaC20H18I2O4
Molecular Weight576.17 g/mol
Exact Mass575.93
IUPAC Name1,8-bis(3-iodopropoxy)anthracene-9,10-dione
SMILESO=C1c2cccc(OCCCI)c2C(=O)c2c(OCCCI)cccc21
InChIInChI=1S/C20H18I2O4/c21-9-3-11-25-15-7-1-5-13-17(15)20(24)18-14(19(13)23)6-2-8-16(18)26-12-4-10-22/h1-2,5-8H,3-4,9-12H2
InChIKeyDPDHCQWMZQEKNN-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.17
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alpha-Naphthoflavone
CID 11790
(+)-Eleutherin
CID 10166
1,4-Dimethoxyanthraquinone
CID 266054
8-Hydroxy-1-methoxy-3-methyl-9,10-anthracenedione
CID 13412789
6,4'-Dimethoxyflavone
CID 688670
1,3-Dimethoxyanthraquinone
CID 361511
6-Iodo-4'-methoxyflavone
CID 466289
9,10-Anthracenedione, 1,3,6,8-tetramethoxy-
CID 4649699
1-Hydroxy-8-methoxyanthracene-9,10-dione
CID 620286
1-Methoxy-9,10-anthracenedione
CID 6707
9,10-Anthracenedione, 1,5-diphenoxy-
CID 6699
1,4-Naphthalenedione, 5-(phenylmethoxy)-
CID 5314033

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(3-iodopropoxy)anthracene-9,10-dione?
The IUPAC name of 1,8-bis(3-iodopropoxy)anthracene-9,10-dione (CID 634217) is 1,8-bis(3-iodopropoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis(3-iodopropoxy)anthracene-9,10-dione?
The canonical SMILES for 1,8-bis(3-iodopropoxy)anthracene-9,10-dione is O=C1c2cccc(OCCCI)c2C(=O)c2c(OCCCI)cccc21.
What is the InChIKey of 1,8-bis(3-iodopropoxy)anthracene-9,10-dione?
The InChIKey is DPDHCQWMZQEKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18I2O4/c21-9-3-11-25-15-7-1-5-13-17(15)20(24)18-14(19(13)23)6-2-8-16(18)26-12-4-10-22/h1-2,5-8H,3-4,9-12H2.
What are the key properties of 1,8-bis(3-iodopropoxy)anthracene-9,10-dione?
1,8-bis(3-iodopropoxy)anthracene-9,10-dione has a molecular weight of 576.17 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(3-iodopropoxy)anthracene-9,10-dione is sourced from PubChem (CID 634217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).