[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate

C25H28N2O5 — CID 138626073

IUPAC[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H28N2O5/c1-6-18(28)32-25(4,5)12-24(2,3)13-31-17-11-16(26)19-20(21(17)27)23(30)15-10-8-7-9-14(15)22(19)29/h6-11H,1,12-13,26-27H2,2-5H3
InChIKeyOOWDELKPHWGTTG-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.93
Rot. Bonds7

About [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate

[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate (PubChem CID 138626073) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate
PubChem CID138626073
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H28N2O5/c1-6-18(28)32-25(4,5)12-24(2,3)13-31-17-11-16(26)19-20(21(17)27)23(30)15-10-8-7-9-14(15)22(19)29/h6-11H,1,12-13,26-27H2,2-5H3
InChIKeyOOWDELKPHWGTTG-UHFFFAOYSA-N
XLogP3.93
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate?
The IUPAC name of [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate (CID 138626073) is [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)(C)COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate?
The InChIKey is OOWDELKPHWGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-6-18(28)32-25(4,5)12-24(2,3)13-31-17-11-16(26)19-20(21(17)27)23(30)15-10-8-7-9-14(15)22(19)29/h6-11H,1,12-13,26-27H2,2-5H3.
What are the key properties of [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate?
[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate has a molecular weight of 436.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 138626073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).