methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate

C54H56N2O8 — CID 71277676

IUPACmethyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC)cc2)c2ccc(CCc3ccc(N(c4ccc(CCC(=O)OC)cc4)c4ccc(CCC(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H56N2O8/c1-61-51(57)35-19-41-11-27-47(28-12-41)55(48-29-13-42(14-30-48)20-36-52(58)62-2)45-23-7-39(8-24-45)5-6-40-9-25-46(26-10-40)56(49-31-15-43(16-32-49)21-37-53(59)63-3)50-33-17-44(18-34-50)22-38-54(60)64-4/h7-18,23-34H,5-6,19-22,35-38H2,1-4H3
InChIKeyKGGWRSPSPLJQHF-UHFFFAOYSA-N
MW861.05 g/mol
LogP10.83
Rot. Bonds21

About methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate

methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate (PubChem CID 71277676) has the molecular formula C54H56N2O8 and a molecular weight of 861.05 g/mol. Its IUPAC name is methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
PubChem CID71277676
Molecular FormulaC54H56N2O8
Molecular Weight861.05 g/mol
Exact Mass860.40
IUPAC Namemethyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC)cc2)c2ccc(CCc3ccc(N(c4ccc(CCC(=O)OC)cc4)c4ccc(CCC(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H56N2O8/c1-61-51(57)35-19-41-11-27-47(28-12-41)55(48-29-13-42(14-30-48)20-36-52(58)62-2)45-23-7-39(8-24-45)5-6-40-9-25-46(26-10-40)56(49-31-15-43(16-32-49)21-37-53(59)63-3)50-33-17-44(18-34-50)22-38-54(60)64-4/h7-18,23-34H,5-6,19-22,35-38H2,1-4H3
InChIKeyKGGWRSPSPLJQHF-UHFFFAOYSA-N
XLogP10.83
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.05
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71277319
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-pyridin-4-ylpropanoate
CID 3704115
hydroxy-[4-(3-methoxy-3-oxopropyl)phenyl]-oxophosphanium
CID 69477397
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate (CID 71277676) is methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC)cc2)c2ccc(CCc3ccc(N(c4ccc(CCC(=O)OC)cc4)c4ccc(CCC(=O)OC)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate?
The InChIKey is KGGWRSPSPLJQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2O8/c1-61-51(57)35-19-41-11-27-47(28-12-41)55(48-29-13-42(14-30-48)20-36-52(58)62-2)45-23-7-39(8-24-45)5-6-40-9-25-46(26-10-40)56(49-31-15-43(16-32-49)21-37-53(59)63-3)50-33-17-44(18-34-50)22-38-54(60)64-4/h7-18,23-34H,5-6,19-22,35-38H2,1-4H3.
What are the key properties of methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate?
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate has a molecular weight of 861.05 g/mol, XLogP of 10.83, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate is sourced from PubChem (CID 71277676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).