bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate

C34H26N2O6 — CID 146937858

IUPACbis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCn1c2ccccc2c(=O)c2ccccc21)OCCn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C34H26N2O6/c37-31(41-21-19-35-27-13-5-1-9-23(27)33(39)24-10-2-6-14-28(24)35)17-18-32(38)42-22-20-36-29-15-7-3-11-25(29)34(40)26-12-4-8-16-30(26)36/h1-18H,19-22H2/b18-17+
InChIKeyAGGVOONZSWLJLE-ISLYRVAYSA-N
MW558.59 g/mol
LogP4.97
Rot. Bonds8

About bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate

bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate (PubChem CID 146937858) has the molecular formula C34H26N2O6 and a molecular weight of 558.59 g/mol. Its IUPAC name is bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate
PubChem CID146937858
Molecular FormulaC34H26N2O6
Molecular Weight558.59 g/mol
Exact Mass558.18
IUPAC Namebis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCn1c2ccccc2c(=O)c2ccccc21)OCCn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C34H26N2O6/c37-31(41-21-19-35-27-13-5-1-9-23(27)33(39)24-10-2-6-14-28(24)35)17-18-32(38)42-22-20-36-29-15-7-3-11-25(29)34(40)26-12-4-8-16-30(26)36/h1-18H,19-22H2/b18-17+
InChIKeyAGGVOONZSWLJLE-ISLYRVAYSA-N
XLogP4.97
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(9-oxoacridin-10-yl)ethyl 2-methylprop-2-enoate;sulfane
CID 145481975
10-(3-hydroxypropyl)acridin-9-one
CID 12677142
2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
CID 89491265
10-(6-chlorohexyl)acridin-9-one
CID 44566069
2-(9-oxoacridin-10-yl)acetyl chloride
CID 15839148
2-carbazol-9-ylethyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 178100321
10-[2-(dimethylamino)ethyl]acridin-9-one
CID 3014731
10-[4-[bis(2-hydroxyethyl)amino]butyl]acridin-9-one
CID 11462368
2-amino-3-(9-oxoacridin-10-yl)propanoic acid
CID 65443403
2-[3-(hydroxymethyl)carbazol-9-yl]ethyl acetate
CID 143174420
2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3-phenylprop-2-enoate
CID 71964243
cyanomethyl 2-(9-oxoacridin-10-yl)acetate
CID 16587178

Frequently Asked Questions

What is the IUPAC name of bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate (CID 146937858) is bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCn1c2ccccc2c(=O)c2ccccc21)OCCn1c2ccccc2c(=O)c2ccccc21.
What is the InChIKey of bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is AGGVOONZSWLJLE-ISLYRVAYSA-N. The full InChI is InChI=1S/C34H26N2O6/c37-31(41-21-19-35-27-13-5-1-9-23(27)33(39)24-10-2-6-14-28(24)35)17-18-32(38)42-22-20-36-29-15-7-3-11-25(29)34(40)26-12-4-8-16-30(26)36/h1-18H,19-22H2/b18-17+.
What are the key properties of bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate?
bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 558.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 146937858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).