1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione

C31H28N2O5 — CID 58556729

IUPAC1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione
SMILESCCCCOc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)cc(-c4ccc(C)cc4)c(N)c2C3=O)cc1
InChIInChI=1S/C31H28N2O5/c1-3-4-13-38-19-11-9-18(10-12-19)21-15-23(35)25-27(29(21)33)31(37)24-22(34)14-20(28(32)26(24)30(25)36)17-7-5-16(2)6-8-17/h5-12,14-15,34-35H,3-4,13,32-33H2,1-2H3
InChIKeyCYCXRYWAPXBDRY-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.86
Rot. Bonds6

About 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione

1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione (PubChem CID 58556729) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione
PubChem CID58556729
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione
SMILESCCCCOc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)cc(-c4ccc(C)cc4)c(N)c2C3=O)cc1
InChIInChI=1S/C31H28N2O5/c1-3-4-13-38-19-11-9-18(10-12-19)21-15-23(35)25-27(29(21)33)31(37)24-22(34)14-20(28(32)26(24)30(25)36)17-7-5-16(2)6-8-17/h5-12,14-15,34-35H,3-4,13,32-33H2,1-2H3
InChIKeyCYCXRYWAPXBDRY-UHFFFAOYSA-N
XLogP5.86
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane
CID 160640752
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817
5-butoxy-2-phenylphenol
CID 70451587
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574

Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione?
The IUPAC name of 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione (CID 58556729) is 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione.
What is the SMILES notation for 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione?
The canonical SMILES for 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione is CCCCOc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)cc(-c4ccc(C)cc4)c(N)c2C3=O)cc1.
What is the InChIKey of 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione?
The InChIKey is CYCXRYWAPXBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-3-4-13-38-19-11-9-18(10-12-19)21-15-23(35)25-27(29(21)33)31(37)24-22(34)14-20(28(32)26(24)30(25)36)17-7-5-16(2)6-8-17/h5-12,14-15,34-35H,3-4,13,32-33H2,1-2H3.
What are the key properties of 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione?
1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione has a molecular weight of 508.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-2-(4-butoxyphenyl)-4,8-dihydroxy-6-(4-methylphenyl)anthracene-9,10-dione is sourced from PubChem (CID 58556729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).