(Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine

C22H24ClNO5 — CID 5356652

IUPAC(Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine
SMILESCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20ClNO.C4H4O4/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15;5-3(6)1-2-4(7)8/h2-10,17-18H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySIVIYOJJUYSAGX-BTJKTKAUSA-N
MW417.89 g/mol
LogP3.86
Rot. Bonds6

About (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine

(Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine (PubChem CID 5356652) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine
PubChem CID5356652
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine
SMILESCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20ClNO.C4H4O4/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15;5-3(6)1-2-4(7)8/h2-10,17-18H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySIVIYOJJUYSAGX-BTJKTKAUSA-N
XLogP3.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine?
The IUPAC name of (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine (CID 5356652) is (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine is CN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine?
The InChIKey is SIVIYOJJUYSAGX-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20ClNO.C4H4O4/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15;5-3(6)1-2-4(7)8/h2-10,17-18H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine?
(Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine has a molecular weight of 417.89 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine is sourced from PubChem (CID 5356652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).