bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid

C36H34Cl2N4O6 — CID 131725985

IUPACbis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid
SMILESCCc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.CCc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C16H15ClN2O.C4H4O4/c2*1-2-14-11(9-18)4-3-5-15(14)20-16-8-13(17)7-6-12(16)10-19;5-3(6)1-2-4(7)8/h2*3-8H,2,9,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyOMDIUKXXXQLXFJ-WXXKFALUSA-N
MW689.60 g/mol
LogP7.76
Rot. Bonds10

About bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid

bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid (PubChem CID 131725985) has the molecular formula C36H34Cl2N4O6 and a molecular weight of 689.60 g/mol. Its IUPAC name is bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid
PubChem CID131725985
Molecular FormulaC36H34Cl2N4O6
Molecular Weight689.60 g/mol
Exact Mass688.19
IUPAC Namebis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid
SMILESCCc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.CCc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C16H15ClN2O.C4H4O4/c2*1-2-14-11(9-18)4-3-5-15(14)20-16-8-13(17)7-6-12(16)10-19;5-3(6)1-2-4(7)8/h2*3-8H,2,9,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyOMDIUKXXXQLXFJ-WXXKFALUSA-N
XLogP7.76
TPSA192.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid?
The IUPAC name of bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid (CID 131725985) is bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid.
What is the SMILES notation for bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid?
The canonical SMILES for bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid is CCc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.CCc1c(CN)cccc1Oc1cc(Cl)ccc1C#N.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid?
The InChIKey is OMDIUKXXXQLXFJ-WXXKFALUSA-N. The full InChI is InChI=1S/2C16H15ClN2O.C4H4O4/c2*1-2-14-11(9-18)4-3-5-15(14)20-16-8-13(17)7-6-12(16)10-19;5-3(6)1-2-4(7)8/h2*3-8H,2,9,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid?
bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid has a molecular weight of 689.60 g/mol, XLogP of 7.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid is sourced from PubChem (CID 131725985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).