(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

C26H33NO9 — CID 5388977

IUPAC(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFSRLGULMGJGKGI-BTJKTKAUSA-N
MW503.55 g/mol
LogP3.45
Rot. Bonds11

About (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate (PubChem CID 5388977) has the molecular formula C26H33NO9 and a molecular weight of 503.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
PubChem CID5388977
Molecular FormulaC26H33NO9
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Name(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFSRLGULMGJGKGI-BTJKTKAUSA-N
XLogP3.45
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate (CID 5388977) is (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The InChIKey is FSRLGULMGJGKGI-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate has a molecular weight of 503.55 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5388977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).