(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide

C34H38N2O5 — CID 87056950

IUPAC(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide
SMILESCN(C)C1(c2ccccc2)CCC(c2ccccc2)(N(C)C(=O)/C=C/c2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C30H34N2O.C4H4O4/c1-31(2)29(26-15-9-5-10-16-26)21-23-30(24-22-29,27-17-11-6-12-18-27)32(3)28(33)20-19-25-13-7-4-8-14-25;5-3(6)1-2-4(7)8/h4-20H,21-24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-19+;2-1-
InChIKeyCXXHBQPWLYGSPX-ZPEIAHGDSA-N
MW554.69 g/mol
LogP5.80
Rot. Bonds8

About (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide

(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide (PubChem CID 87056950) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide
PubChem CID87056950
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide
SMILESCN(C)C1(c2ccccc2)CCC(c2ccccc2)(N(C)C(=O)/C=C/c2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C30H34N2O.C4H4O4/c1-31(2)29(26-15-9-5-10-16-26)21-23-30(24-22-29,27-17-11-6-12-18-27)32(3)28(33)20-19-25-13-7-4-8-14-25;5-3(6)1-2-4(7)8/h4-20H,21-24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-19+;2-1-
InChIKeyCXXHBQPWLYGSPX-ZPEIAHGDSA-N
XLogP5.80
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide with MolForge

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
ethanol;3-phenylprop-2-enoic acid
CID 158830805
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
N,N-dihydroxy-3-phenylprop-2-enamide
CID 141104282
2-[ethyl(3-phenylprop-2-enoyl)amino]-2-methylpropanoic acid
CID 76949889

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide (CID 87056950) is (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide is CN(C)C1(c2ccccc2)CCC(c2ccccc2)(N(C)C(=O)/C=C/c2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide?
The InChIKey is CXXHBQPWLYGSPX-ZPEIAHGDSA-N. The full InChI is InChI=1S/C30H34N2O.C4H4O4/c1-31(2)29(26-15-9-5-10-16-26)21-23-30(24-22-29,27-17-11-6-12-18-27)32(3)28(33)20-19-25-13-7-4-8-14-25;5-3(6)1-2-4(7)8/h4-20H,21-24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-19+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide?
(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide has a molecular weight of 554.69 g/mol, XLogP of 5.80, 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;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 87056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).