(Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine

C29H30FNO4 — CID 6444435

IUPAC(Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine
SMILESCN(CC/C=C(/c1ccccc1)c1ccc(F)cc1)CCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H26FN.C4H4O4/c1-27(20-18-21-9-4-2-5-10-21)19-8-13-25(22-11-6-3-7-12-22)23-14-16-24(26)17-15-23;5-3(6)1-2-4(7)8/h2-7,9-17H,8,18-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b25-13-;2-1-
InChIKeyROSDPCHZTAXTPY-JWLDIMBLSA-N
MW475.56 g/mol
LogP5.53
Rot. Bonds10

About (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine

(Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine (PubChem CID 6444435) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine
PubChem CID6444435
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name(Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine
SMILESCN(CC/C=C(/c1ccccc1)c1ccc(F)cc1)CCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H26FN.C4H4O4/c1-27(20-18-21-9-4-2-5-10-21)19-8-13-25(22-11-6-3-7-12-22)23-14-16-24(26)17-15-23;5-3(6)1-2-4(7)8/h2-7,9-17H,8,18-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b25-13-;2-1-
InChIKeyROSDPCHZTAXTPY-JWLDIMBLSA-N
XLogP5.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine (CID 6444435) is (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine is CN(CC/C=C(/c1ccccc1)c1ccc(F)cc1)CCc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine?
The InChIKey is ROSDPCHZTAXTPY-JWLDIMBLSA-N. The full InChI is InChI=1S/C25H26FN.C4H4O4/c1-27(20-18-21-9-4-2-5-10-21)19-8-13-25(22-11-6-3-7-12-22)23-14-16-24(26)17-15-23;5-3(6)1-2-4(7)8/h2-7,9-17H,8,18-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b25-13-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine?
(Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine has a molecular weight of 475.56 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine is sourced from PubChem (CID 6444435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).