(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine

C21H24ClNO6 — CID 6445280

IUPAC(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)Oc1ccccc1Oc1ccc(Cl)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20ClNO2.C4H4O4/c1-13(12-19(2)3)20-16-6-4-5-7-17(16)21-15-10-8-14(18)9-11-15;5-3(6)1-2-4(7)8/h4-11,13H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXQGPGEHENJTLHA-BTJKTKAUSA-N
MW421.88 g/mol
LogP4.17
Rot. Bonds8

About (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine

(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 6445280) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID6445280
Molecular FormulaC21H24ClNO6
Molecular Weight421.88 g/mol
Exact Mass421.13
IUPAC Name(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)Oc1ccccc1Oc1ccc(Cl)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20ClNO2.C4H4O4/c1-13(12-19(2)3)20-16-6-4-5-7-17(16)21-15-10-8-14(18)9-11-15;5-3(6)1-2-4(7)8/h4-11,13H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXQGPGEHENJTLHA-BTJKTKAUSA-N
XLogP4.17
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.17
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 (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine (CID 6445280) is (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine is CC(CN(C)C)Oc1ccccc1Oc1ccc(Cl)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is XQGPGEHENJTLHA-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H20ClNO2.C4H4O4/c1-13(12-19(2)3)20-16-6-4-5-7-17(16)21-15-10-8-14(18)9-11-15;5-3(6)1-2-4(7)8/h4-11,13H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine?
(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 421.88 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6445280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).