(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine

C20H23ClN2O5 — CID 23723101

IUPAC(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1
InChIKeyGVNWHCVWDRNXAZ-ZSJYYTRTSA-N
MW406.87 g/mol
LogP3.11
Rot. Bonds8

About (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine

(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (PubChem CID 23723101) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
PubChem CID23723101
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1
InChIKeyGVNWHCVWDRNXAZ-ZSJYYTRTSA-N
XLogP3.11
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.11
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-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (CID 23723101) is (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The InChIKey is GVNWHCVWDRNXAZ-ZSJYYTRTSA-N. The full InChI is InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine has a molecular weight of 406.87 g/mol, XLogP of 3.11, 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-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 23723101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).