[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate

C56H42N2O4S — CID 58520094

IUPAC[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H42N2O4S/c1-37(2)55(59)61-49-33-21-43(22-34-49)41-15-27-46(28-16-41)57(47-29-17-42(18-30-47)44-23-35-50(36-24-44)62-56(60)38(3)4)45-25-13-39(14-26-45)40-19-31-48(32-20-40)58-51-9-5-7-11-53(51)63-54-12-8-6-10-52(54)58/h5-36H,1,3H2,2,4H3
InChIKeyDZBYLMWHJJJTBN-UHFFFAOYSA-N
MW839.03 g/mol
LogP15.05
Rot. Bonds11

About [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 58520094) has the molecular formula C56H42N2O4S and a molecular weight of 839.03 g/mol. Its IUPAC name is [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID58520094
Molecular FormulaC56H42N2O4S
Molecular Weight839.03 g/mol
Exact Mass838.29
IUPAC Name[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H42N2O4S/c1-37(2)55(59)61-49-33-21-43(22-34-49)41-15-27-46(28-16-41)57(47-29-17-42(18-30-47)44-23-35-50(36-24-44)62-56(60)38(3)4)45-25-13-39(14-26-45)40-19-31-48(32-20-40)58-51-9-5-7-11-53(51)63-54-12-8-6-10-52(54)58/h5-36H,1,3H2,2,4H3
InChIKeyDZBYLMWHJJJTBN-UHFFFAOYSA-N
XLogP15.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.03
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate (CID 58520094) is [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is DZBYLMWHJJJTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2O4S/c1-37(2)55(59)61-49-33-21-43(22-34-49)41-15-27-46(28-16-41)57(47-29-17-42(18-30-47)44-23-35-50(36-24-44)62-56(60)38(3)4)45-25-13-39(14-26-45)40-19-31-48(32-20-40)58-51-9-5-7-11-53(51)63-54-12-8-6-10-52(54)58/h5-36H,1,3H2,2,4H3.
What are the key properties of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 839.03 g/mol, XLogP of 15.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58520094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).