methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate

C62H52N2O8 — CID 85339212

IUPACmethyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC=CC#Cc2ccc(C#CC=CCOc3ccc(CC(Nc4ccccc4C(=O)c4ccccc4)C(=O)OC)cc3)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C62H52N2O8/c1-69-61(67)57(63-55-27-15-13-25-53(55)59(65)49-21-9-3-10-22-49)43-47-33-37-51(38-34-47)71-41-17-5-7-19-45-29-31-46(32-30-45)20-8-6-18-42-72-52-39-35-48(36-40-52)44-58(62(68)70-2)64-56-28-16-14-26-54(56)60(66)50-23-11-4-12-24-50/h3-6,9-18,21-40,57-58,63-64H,41-44H2,1-2H3
InChIKeyLNEUYBRZSMGUTG-UHFFFAOYSA-N
MW953.10 g/mol
LogP10.51
Rot. Bonds20

About methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate (PubChem CID 85339212) has the molecular formula C62H52N2O8 and a molecular weight of 953.10 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate
PubChem CID85339212
Molecular FormulaC62H52N2O8
Molecular Weight953.10 g/mol
Exact Mass952.37
IUPAC Namemethyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC=CC#Cc2ccc(C#CC=CCOc3ccc(CC(Nc4ccccc4C(=O)c4ccccc4)C(=O)OC)cc3)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C62H52N2O8/c1-69-61(67)57(63-55-27-15-13-25-53(55)59(65)49-21-9-3-10-22-49)43-47-33-37-51(38-34-47)71-41-17-5-7-19-45-29-31-46(32-30-45)20-8-6-18-42-72-52-39-35-48(36-40-52)44-58(62(68)70-2)64-56-28-16-14-26-54(56)60(66)50-23-11-4-12-24-50/h3-6,9-18,21-40,57-58,63-64H,41-44H2,1-2H3
InChIKeyLNEUYBRZSMGUTG-UHFFFAOYSA-N
XLogP10.51
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.10
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]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

Related Compounds

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate
CID 69125875
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831
methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate
CID 69127091
methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
CID 10121358
methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 70229751
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate
CID 69127754
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
CID 69125904

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate (CID 85339212) is methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCC=CC#Cc2ccc(C#CC=CCOc3ccc(CC(Nc4ccccc4C(=O)c4ccccc4)C(=O)OC)cc3)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate?
The InChIKey is LNEUYBRZSMGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52N2O8/c1-69-61(67)57(63-55-27-15-13-25-53(55)59(65)49-21-9-3-10-22-49)43-47-33-37-51(38-34-47)71-41-17-5-7-19-45-29-31-46(32-30-45)20-8-6-18-42-72-52-39-35-48(36-40-52)44-58(62(68)70-2)64-56-28-16-14-26-54(56)60(66)50-23-11-4-12-24-50/h3-6,9-18,21-40,57-58,63-64H,41-44H2,1-2H3.
What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate?
methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate has a molecular weight of 953.10 g/mol, XLogP of 10.51, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate is sourced from PubChem (CID 85339212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).