[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate

C58H64N2O6 — CID 58937618

IUPAC[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(OCCCCCCCCCCOc3ccc(N(c4ccc(COC(=O)C=C)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C58H64N2O6/c1-7-57(61)65-41-47-19-25-49(26-20-47)59(53-23-17-43(3)45(5)39-53)51-29-33-55(34-30-51)63-37-15-13-11-9-10-12-14-16-38-64-56-35-31-52(32-36-56)60(54-24-18-44(4)46(6)40-54)50-27-21-48(22-28-50)42-66-58(62)8-2/h7-8,17-36,39-40H,1-2,9-16,37-38,41-42H2,3-6H3
InChIKeyMOLQJCIPUNGNDD-UHFFFAOYSA-N
MW885.16 g/mol
LogP14.90
Rot. Bonds25

About [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate

[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate (PubChem CID 58937618) has the molecular formula C58H64N2O6 and a molecular weight of 885.16 g/mol. Its IUPAC name is [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
PubChem CID58937618
Molecular FormulaC58H64N2O6
Molecular Weight885.16 g/mol
Exact Mass884.48
IUPAC Name[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(OCCCCCCCCCCOc3ccc(N(c4ccc(COC(=O)C=C)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C58H64N2O6/c1-7-57(61)65-41-47-19-25-49(26-20-47)59(53-23-17-43(3)45(5)39-53)51-29-33-55(34-30-51)63-37-15-13-11-9-10-12-14-16-38-64-56-35-31-52(32-36-56)60(54-24-18-44(4)46(6)40-54)50-27-21-48(22-28-50)42-66-58(62)8-2/h7-8,17-36,39-40H,1-2,9-16,37-38,41-42H2,3-6H3
InChIKeyMOLQJCIPUNGNDD-UHFFFAOYSA-N
XLogP14.90
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.16
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate with MolForge

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Related Compounds

[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 22089911
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 89328506
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethyl prop-2-enoate;2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate;3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]propyl prop-2-enoate;2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate;2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl prop-2-enoate;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propyl prop-2-enoate;[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl] prop-2-enoate;[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl] prop-2-enoate
CID 158760784
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
[4-[N-(3,4-dimethylphenyl)-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392120
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 58961751

Frequently Asked Questions

What is the IUPAC name of [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate (CID 58937618) is [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(OCCCCCCCCCCOc3ccc(N(c4ccc(COC(=O)C=C)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate?
The InChIKey is MOLQJCIPUNGNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N2O6/c1-7-57(61)65-41-47-19-25-49(26-20-47)59(53-23-17-43(3)45(5)39-53)51-29-33-55(34-30-51)63-37-15-13-11-9-10-12-14-16-38-64-56-35-31-52(32-36-56)60(54-24-18-44(4)46(6)40-54)50-27-21-48(22-28-50)42-66-58(62)8-2/h7-8,17-36,39-40H,1-2,9-16,37-38,41-42H2,3-6H3.
What are the key properties of [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate?
[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate has a molecular weight of 885.16 g/mol, XLogP of 14.90, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 58937618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).