(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane

C23H24Cl2N2O5 — CID 67329080

IUPAC(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClc1ccc(OC2CC3CCC(C2)N3Cc2ccncc2)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20Cl2N2O.C4H4O4/c20-18-4-3-16(11-19(18)21)24-17-9-14-1-2-15(10-17)23(14)12-13-5-7-22-8-6-13;5-3(6)1-2-4(7)8/h3-8,11,14-15,17H,1-2,9-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGRAXEOOBMYLRQW-WLHGVMLRSA-N
MW479.36 g/mol
LogP4.67
Rot. Bonds6

About (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane

(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 67329080) has the molecular formula C23H24Cl2N2O5 and a molecular weight of 479.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID67329080
Molecular FormulaC23H24Cl2N2O5
Molecular Weight479.36 g/mol
Exact Mass478.11
IUPAC Name(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClc1ccc(OC2CC3CCC(C2)N3Cc2ccncc2)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20Cl2N2O.C4H4O4/c20-18-4-3-16(11-19(18)21)24-17-9-14-1-2-15(10-17)23(14)12-13-5-7-22-8-6-13;5-3(6)1-2-4(7)8/h3-8,11,14-15,17H,1-2,9-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGRAXEOOBMYLRQW-WLHGVMLRSA-N
XLogP4.67
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 67329080) is (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane is Clc1ccc(OC2CC3CCC(C2)N3Cc2ccncc2)cc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is GRAXEOOBMYLRQW-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20Cl2N2O.C4H4O4/c20-18-4-3-16(11-19(18)21)24-17-9-14-1-2-15(10-17)23(14)12-13-5-7-22-8-6-13;5-3(6)1-2-4(7)8/h3-8,11,14-15,17H,1-2,9-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
(E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 479.36 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(3,4-dichlorophenoxy)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 67329080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).