methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate

C56H48N2O4 — CID 22335995

IUPACmethyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H48N2O4/c1-61-55(59)39-17-41-13-27-49(28-14-41)57(51-31-19-45(20-32-51)43-9-5-3-6-10-43)53-35-23-47(24-36-53)48-25-37-54(38-26-48)58(50-29-15-42(16-30-50)18-40-56(60)62-2)52-33-21-46(22-34-52)44-11-7-4-8-12-44/h3-16,19-38H,17-18,39-40H2,1-2H3
InChIKeyVCQXUCJPOZBRSP-UHFFFAOYSA-N
MW813.01 g/mol
LogP13.84
Rot. Bonds15

About methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate

methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate (PubChem CID 22335995) has the molecular formula C56H48N2O4 and a molecular weight of 813.01 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
PubChem CID22335995
Molecular FormulaC56H48N2O4
Molecular Weight813.01 g/mol
Exact Mass812.36
IUPAC Namemethyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H48N2O4/c1-61-55(59)39-17-41-13-27-49(28-14-41)57(51-31-19-45(20-32-51)43-9-5-3-6-10-43)53-35-23-47(24-36-53)48-25-37-54(38-26-48)58(50-29-15-42(16-30-50)18-40-56(60)62-2)52-33-21-46(22-34-52)44-11-7-4-8-12-44/h3-16,19-38H,17-18,39-40H2,1-2H3
InChIKeyVCQXUCJPOZBRSP-UHFFFAOYSA-N
XLogP13.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate 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 methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate (CID 22335995) is methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate?
The InChIKey is VCQXUCJPOZBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2O4/c1-61-55(59)39-17-41-13-27-49(28-14-41)57(51-31-19-45(20-32-51)43-9-5-3-6-10-43)53-35-23-47(24-36-53)48-25-37-54(38-26-48)58(50-29-15-42(16-30-50)18-40-56(60)62-2)52-33-21-46(22-34-52)44-11-7-4-8-12-44/h3-16,19-38H,17-18,39-40H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate has a molecular weight of 813.01 g/mol, XLogP of 13.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate is sourced from PubChem (CID 22335995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).