(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine

C23H26F3NO5 — CID 15945693

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine
SMILESCc1ccc(C(OCCN(C)C)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22F3NO.C4H4O4/c1-14-7-9-15(10-8-14)18(24-12-11-23(2)3)16-5-4-6-17(13-16)19(20,21)22;5-3(6)1-2-4(7)8/h4-10,13,18H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQBNGUNQWHZURLI-BTJKTKAUSA-N
MW453.46 g/mol
LogP4.39
Rot. Bonds8

About (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine

(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine (PubChem CID 15945693) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine
PubChem CID15945693
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine
SMILESCc1ccc(C(OCCN(C)C)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22F3NO.C4H4O4/c1-14-7-9-15(10-8-14)18(24-12-11-23(2)3)16-5-4-6-17(13-16)19(20,21)22;5-3(6)1-2-4(7)8/h4-10,13,18H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQBNGUNQWHZURLI-BTJKTKAUSA-N
XLogP4.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.39
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;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine (CID 15945693) is (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine is Cc1ccc(C(OCCN(C)C)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine?
The InChIKey is QBNGUNQWHZURLI-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22F3NO.C4H4O4/c1-14-7-9-15(10-8-14)18(24-12-11-23(2)3)16-5-4-6-17(13-16)19(20,21)22;5-3(6)1-2-4(7)8/h4-10,13,18H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine has a molecular weight of 453.46 g/mol, XLogP of 4.39, 8 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;N,N-dimethyl-2-[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methoxy]ethanamine is sourced from PubChem (CID 15945693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).