2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate

C24H22N2O8 — CID 54442571

IUPAC2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCOC(=O)C=C)c1C2=O
InChIInChI=1S/C24H22N2O8/c1-3-17(29)33-11-9-25-13-5-7-15(27)21-19(13)23(31)22-16(28)8-6-14(20(22)24(21)32)26-10-12-34-18(30)4-2/h3-8,25-28H,1-2,9-12H2
InChIKeyWPDUCQQXNWKGMX-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.16
Rot. Bonds10

About 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate

2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate (PubChem CID 54442571) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate
PubChem CID54442571
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCOC(=O)C=C)c1C2=O
InChIInChI=1S/C24H22N2O8/c1-3-17(29)33-11-9-25-13-5-7-15(27)21-19(13)23(31)22-16(28)8-6-14(20(22)24(21)32)26-10-12-34-18(30)4-2/h3-8,25-28H,1-2,9-12H2
InChIKeyWPDUCQQXNWKGMX-UHFFFAOYSA-N
XLogP2.16
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate with MolForge

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Related Compounds

1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide
CID 89036822
lithium N-(2-prop-2-enoyloxyethyl)carbamate
CID 140879488
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424
2-[(4-sulfamoylphenyl)carbamoylamino]ethyl prop-2-enoate
CID 67140737
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
2-acetamidoethyl prop-2-enoate
CID 23089005
N-(2-prop-2-enoyloxyethyl)carbamate
CID 20502002

Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate (CID 54442571) is 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCOC(=O)C=C)c1C2=O.
What is the InChIKey of 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate?
The InChIKey is WPDUCQQXNWKGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-3-17(29)33-11-9-25-13-5-7-15(27)21-19(13)23(31)22-16(28)8-6-14(20(22)24(21)32)26-10-12-34-18(30)4-2/h3-8,25-28H,1-2,9-12H2.
What are the key properties of 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate?
2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate has a molecular weight of 466.45 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 54442571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).