1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione

C29H24N2O6 — CID 139704349

IUPAC1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione
SMILESCCOc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(OC)cc4)c2C3=O)cc1
InChIInChI=1S/C29H24N2O6/c1-3-37-19-10-6-17(7-11-19)31-21-13-15-23(33)27-25(21)29(35)26-22(32)14-12-20(24(26)28(27)34)30-16-4-8-18(36-2)9-5-16/h4-15,30-33H,3H2,1-2H3
InChIKeyYBVUEAXDGNKRNU-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.77
Rot. Bonds7

About 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione

1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione (PubChem CID 139704349) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione
PubChem CID139704349
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione
SMILESCCOc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(OC)cc4)c2C3=O)cc1
InChIInChI=1S/C29H24N2O6/c1-3-37-19-10-6-17(7-11-19)31-21-13-15-23(33)27-25(21)29(35)26-22(32)14-12-20(24(26)28(27)34)30-16-4-8-18(36-2)9-5-16/h4-15,30-33H,3H2,1-2H3
InChIKeyYBVUEAXDGNKRNU-UHFFFAOYSA-N
XLogP5.77
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934
N-[4-(4-ethoxyanilino)phenyl]-4-methoxybenzenesulfonamide
CID 112987708
6-(4-ethoxyanilino)-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 109129382
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
CID 122206276
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione
CID 54217766
2-(4-ethoxyanilino)benzoic acid
CID 15247418
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione?
The IUPAC name of 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione (CID 139704349) is 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione?
The canonical SMILES for 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione is CCOc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(OC)cc4)c2C3=O)cc1.
What is the InChIKey of 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione?
The InChIKey is YBVUEAXDGNKRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-3-37-19-10-6-17(7-11-19)31-21-13-15-23(33)27-25(21)29(35)26-22(32)14-12-20(24(26)28(27)34)30-16-4-8-18(36-2)9-5-16/h4-15,30-33H,3H2,1-2H3.
What are the key properties of 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione?
1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione has a molecular weight of 496.52 g/mol, XLogP of 5.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione is sourced from PubChem (CID 139704349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).