1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione

C31H34N2O4 — CID 123950386

IUPAC1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione
SMILESC=CC(C)(C)CC(C)(C)NCCc1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C31H34N2O4/c1-6-30(2,3)18-31(4,5)33-16-15-19-11-13-20(14-12-19)37-24-17-23(34)25-26(27(24)32)29(36)22-10-8-7-9-21(22)28(25)35/h6-14,17,33-34H,1,15-16,18,32H2,2-5H3
InChIKeyIYDQACFHZHEMAW-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.06
Rot. Bonds9

About 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione

1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione (PubChem CID 123950386) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione
PubChem CID123950386
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione
SMILESC=CC(C)(C)CC(C)(C)NCCc1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C31H34N2O4/c1-6-30(2,3)18-31(4,5)33-16-15-19-11-13-20(14-12-19)37-24-17-23(34)25-26(27(24)32)29(36)22-10-8-7-9-21(22)28(25)35/h6-14,17,33-34H,1,15-16,18,32H2,2-5H3
InChIKeyIYDQACFHZHEMAW-UHFFFAOYSA-N
XLogP6.06
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.06
H-Bond Donors ≤ 53
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
CID 59971017
3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
CID 20695807
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
CID 57184138
1-amino-2-[2-[3-(dimethylamino)phenyl]ethoxy]-4-hydroxyanthracene-9,10-dione
CID 23521870
1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione
CID 167143627
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714
N-(4-hydroxy-9,10-dioxo-2-phenoxyanthracen-1-yl)acetamide
CID 16765963
1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane
CID 158814584
4-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(2-methoxyethyl)benzenesulfonamide
CID 170661278

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione (CID 123950386) is 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione is C=CC(C)(C)CC(C)(C)NCCc1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione?
The InChIKey is IYDQACFHZHEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-6-30(2,3)18-31(4,5)33-16-15-19-11-13-20(14-12-19)37-24-17-23(34)25-26(27(24)32)29(36)22-10-8-7-9-21(22)28(25)35/h6-14,17,33-34H,1,15-16,18,32H2,2-5H3.
What are the key properties of 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione?
1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione has a molecular weight of 498.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione is sourced from PubChem (CID 123950386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).