2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate

C26H26N2O6 — CID 72941647

IUPAC2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNc1ccc(NCCOC(=O)C(=C)C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H26N2O6/c1-15(2)25(31)33-13-11-27-19-9-10-20(28-12-14-34-26(32)16(3)4)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,27-28H,1,3,11-14H2,2,4H3
InChIKeySUSSMAWGVJTGOM-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.52
Rot. Bonds10

About 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate

2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 72941647) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate
PubChem CID72941647
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNc1ccc(NCCOC(=O)C(=C)C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H26N2O6/c1-15(2)25(31)33-13-11-27-19-9-10-20(28-12-14-34-26(32)16(3)4)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,27-28H,1,3,11-14H2,2,4H3
InChIKeySUSSMAWGVJTGOM-UHFFFAOYSA-N
XLogP3.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate (CID 72941647) is 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNc1ccc(NCCOC(=O)C(=C)C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is SUSSMAWGVJTGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-15(2)25(31)33-13-11-27-19-9-10-20(28-12-14-34-26(32)16(3)4)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,27-28H,1,3,11-14H2,2,4H3.
What are the key properties of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate?
2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 72941647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).