1,8-bis(4-methoxyanilino)anthracene-9,10-dione

C28H22N2O4 — CID 22756934

IUPAC1,8-bis(4-methoxyanilino)anthracene-9,10-dione
SMILESCOc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OC)cc4)cccc2C3=O)cc1
InChIInChI=1S/C28H22N2O4/c1-33-19-13-9-17(10-14-19)29-23-7-3-5-21-25(23)28(32)26-22(27(21)31)6-4-8-24(26)30-18-11-15-20(34-2)16-12-18/h3-16,29-30H,1-2H3
InChIKeyDEECCMJSCCQTKM-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.97
Rot. Bonds6

About 1,8-bis(4-methoxyanilino)anthracene-9,10-dione

1,8-bis(4-methoxyanilino)anthracene-9,10-dione (PubChem CID 22756934) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1,8-bis(4-methoxyanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis(4-methoxyanilino)anthracene-9,10-dione
PubChem CID22756934
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name1,8-bis(4-methoxyanilino)anthracene-9,10-dione
SMILESCOc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OC)cc4)cccc2C3=O)cc1
InChIInChI=1S/C28H22N2O4/c1-33-19-13-9-17(10-14-19)29-23-7-3-5-21-25(23)28(32)26-22(27(21)31)6-4-8-24(26)30-18-11-15-20(34-2)16-12-18/h3-16,29-30H,1-2H3
InChIKeyDEECCMJSCCQTKM-UHFFFAOYSA-N
XLogP5.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)aniline
CID 90151027
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
N-(4-methoxyphenyl)-2-nitrosoaniline
CID 154665125
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
1-(4-nitroanilino)anthracene-9,10-dione
CID 631257
1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione
CID 139704349
bis[2-(4-methoxyanilino)phenyl]methanone
CID 141301142
4-anilino-10-methylideneanthracen-9-one
CID 56629150
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
2-(2,6-dioxopiperidin-3-yl)-4-(4-methoxyanilino)isoindole-1,3-dione;ethane
CID 143421244
1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
CID 22756931

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-methoxyanilino)anthracene-9,10-dione?
The IUPAC name of 1,8-bis(4-methoxyanilino)anthracene-9,10-dione (CID 22756934) is 1,8-bis(4-methoxyanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis(4-methoxyanilino)anthracene-9,10-dione?
The canonical SMILES for 1,8-bis(4-methoxyanilino)anthracene-9,10-dione is COc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OC)cc4)cccc2C3=O)cc1.
What is the InChIKey of 1,8-bis(4-methoxyanilino)anthracene-9,10-dione?
The InChIKey is DEECCMJSCCQTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-33-19-13-9-17(10-14-19)29-23-7-3-5-21-25(23)28(32)26-22(27(21)31)6-4-8-24(26)30-18-11-15-20(34-2)16-12-18/h3-16,29-30H,1-2H3.
What are the key properties of 1,8-bis(4-methoxyanilino)anthracene-9,10-dione?
1,8-bis(4-methoxyanilino)anthracene-9,10-dione has a molecular weight of 450.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-methoxyanilino)anthracene-9,10-dione is sourced from PubChem (CID 22756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).