methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate

C59H50N2O7 — CID 88859253

IUPACmethyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate
SMILESC=C(/C=C/c1ccc(N(c2ccc(/C=C/C(=O)OC)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(/C=C/C(=O)OC)cc5)c5ccc(/C=C/C(=O)OC)cc5)cc4)cc3)cc2)cc1)OC
InChIInChI=1S/C59H50N2O7/c1-42(65-2)6-7-43-8-27-51(28-9-43)60(52-29-10-44(11-30-52)16-39-57(62)66-3)55-35-23-49(24-36-55)47-19-21-48(22-20-47)50-25-37-56(38-26-50)61(53-31-12-45(13-32-53)17-40-58(63)67-4)54-33-14-46(15-34-54)18-41-59(64)68-5/h6-41H,1H2,2-5H3/b7-6+,39-16+,40-17+,41-18+
InChIKeyWQUZKUGSXLDJSX-VASLBTHPSA-N
MW899.06 g/mol
LogP13.69
Rot. Bonds17

About methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate

methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate (PubChem CID 88859253) has the molecular formula C59H50N2O7 and a molecular weight of 899.06 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate
PubChem CID88859253
Molecular FormulaC59H50N2O7
Molecular Weight899.06 g/mol
Exact Mass898.36
IUPAC Namemethyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate
SMILESC=C(/C=C/c1ccc(N(c2ccc(/C=C/C(=O)OC)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(/C=C/C(=O)OC)cc5)c5ccc(/C=C/C(=O)OC)cc5)cc4)cc3)cc2)cc1)OC
InChIInChI=1S/C59H50N2O7/c1-42(65-2)6-7-43-8-27-51(28-9-43)60(52-29-10-44(11-30-52)16-39-57(62)66-3)55-35-23-49(24-36-55)47-19-21-48(22-20-47)50-25-37-56(38-26-50)61(53-31-12-45(13-32-53)17-40-58(63)67-4)54-33-14-46(15-34-54)18-41-59(64)68-5/h6-41H,1H2,2-5H3/b7-6+,39-16+,40-17+,41-18+
InChIKeyWQUZKUGSXLDJSX-VASLBTHPSA-N
XLogP13.69
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate
CID 58403190
methyl (E)-3-[4-[acetyl(methyl)amino]phenyl]prop-2-enoate
CID 132562862
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
4-[(1E)-3-methoxybuta-1,3-dienyl]phenol
CID 144568960
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate (CID 88859253) is methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate is C=C(/C=C/c1ccc(N(c2ccc(/C=C/C(=O)OC)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(/C=C/C(=O)OC)cc5)c5ccc(/C=C/C(=O)OC)cc5)cc4)cc3)cc2)cc1)OC.
What is the InChIKey of methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate?
The InChIKey is WQUZKUGSXLDJSX-VASLBTHPSA-N. The full InChI is InChI=1S/C59H50N2O7/c1-42(65-2)6-7-43-8-27-51(28-9-43)60(52-29-10-44(11-30-52)16-39-57(62)66-3)55-35-23-49(24-36-55)47-19-21-48(22-20-47)50-25-37-56(38-26-50)61(53-31-12-45(13-32-53)17-40-58(63)67-4)54-33-14-46(15-34-54)18-41-59(64)68-5/h6-41H,1H2,2-5H3/b7-6+,39-16+,40-17+,41-18+.
What are the key properties of methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate has a molecular weight of 899.06 g/mol, XLogP of 13.69, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate is sourced from PubChem (CID 88859253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).