[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C41H40N4O4 — CID 123934625

IUPAC[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)Oc2ccc(Cc3ccc(OC(=O)C(C#N)=Cc4ccc(N(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H40N4O4/c1-5-44(6-2)36-17-9-32(10-18-36)26-34(28-42)40(46)48-38-21-13-30(14-22-38)25-31-15-23-39(24-16-31)49-41(47)35(29-43)27-33-11-19-37(20-12-33)45(7-3)8-4/h9-24,26-27H,5-8,25H2,1-4H3
InChIKeyQKGGKAQSLLVLIJ-UHFFFAOYSA-N
MW652.80 g/mol
LogP7.99
Rot. Bonds14

About [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 123934625) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID123934625
Molecular FormulaC41H40N4O4
Molecular Weight652.80 g/mol
Exact Mass652.30
IUPAC Name[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)Oc2ccc(Cc3ccc(OC(=O)C(C#N)=Cc4ccc(N(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H40N4O4/c1-5-44(6-2)36-17-9-32(10-18-36)26-34(28-42)40(46)48-38-21-13-30(14-22-38)25-31-15-23-39(24-16-31)49-41(47)35(29-43)27-33-11-19-37(20-12-33)45(7-3)8-4/h9-24,26-27H,5-8,25H2,1-4H3
InChIKeyQKGGKAQSLLVLIJ-UHFFFAOYSA-N
XLogP7.99
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
CID 123404577
(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
CID 15918552
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 123934625) is [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is CCN(CC)c1ccc(C=C(C#N)C(=O)Oc2ccc(Cc3ccc(OC(=O)C(C#N)=Cc4ccc(N(CC)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is QKGGKAQSLLVLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-5-44(6-2)36-17-9-32(10-18-36)26-34(28-42)40(46)48-38-21-13-30(14-22-38)25-31-15-23-39(24-16-31)49-41(47)35(29-43)27-33-11-19-37(20-12-33)45(7-3)8-4/h9-24,26-27H,5-8,25H2,1-4H3.
What are the key properties of [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 652.80 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 123934625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).