(2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol

C33H28Cl2N2O3 — CID 143115917

IUPAC(2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol
SMILESC#Cc1ccc(-c2ccc(O)cc2)cc1.C=C/C(=C\C=C(/C)Cn1cc(-c2ccc(Cl)cc2Cl)nc1C)C(=O)O
InChIInChI=1S/C19H18Cl2N2O2.C14H10O/c1-4-14(19(24)25)6-5-12(2)10-23-11-18(22-13(23)3)16-8-7-15(20)9-17(16)21;1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h4-9,11H,1,10H2,2-3H3,(H,24,25);1,3-10,15H/b12-5+,14-6+;
InChIKeyVJCMUNVYQCVXMX-DRJZYXLPSA-N
MW571.50 g/mol
LogP8.35
Rot. Bonds7

About (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol

(2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol (PubChem CID 143115917) has the molecular formula C33H28Cl2N2O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol.

Molecular Properties

Compound Name(2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol
PubChem CID143115917
Molecular FormulaC33H28Cl2N2O3
Molecular Weight571.50 g/mol
Exact Mass570.15
IUPAC Name(2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol
SMILESC#Cc1ccc(-c2ccc(O)cc2)cc1.C=C/C(=C\C=C(/C)Cn1cc(-c2ccc(Cl)cc2Cl)nc1C)C(=O)O
InChIInChI=1S/C19H18Cl2N2O2.C14H10O/c1-4-14(19(24)25)6-5-12(2)10-23-11-18(22-13(23)3)16-8-7-15(20)9-17(16)21;1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h4-9,11H,1,10H2,2-3H3,(H,24,25);1,3-10,15H/b12-5+,14-6+;
InChIKeyVJCMUNVYQCVXMX-DRJZYXLPSA-N
XLogP8.35
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol 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 (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol?
The IUPAC name of (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol (CID 143115917) is (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol.
What is the SMILES notation for (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol?
The canonical SMILES for (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol is C#Cc1ccc(-c2ccc(O)cc2)cc1.C=C/C(=C\C=C(/C)Cn1cc(-c2ccc(Cl)cc2Cl)nc1C)C(=O)O.
What is the InChIKey of (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol?
The InChIKey is VJCMUNVYQCVXMX-DRJZYXLPSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2.C14H10O/c1-4-14(19(24)25)6-5-12(2)10-23-11-18(22-13(23)3)16-8-7-15(20)9-17(16)21;1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h4-9,11H,1,10H2,2-3H3,(H,24,25);1,3-10,15H/b12-5+,14-6+;.
What are the key properties of (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol?
(2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol has a molecular weight of 571.50 g/mol, XLogP of 8.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[4-(2,4-dichlorophenyl)-2-methylimidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid;4-(4-ethynylphenyl)phenol is sourced from PubChem (CID 143115917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).