4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate

C58H52N2O6 — CID 171459654

IUPAC4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=N/c2ccc(C#Cc3ccc(-c4ccc(C#Cc5ccc(/N=C/c6ccc(OCCCCOC(=O)C=C)cc6)cc5)cc4C)c(C)c3)cc2)cc1
InChIInChI=1S/C58H52N2O6/c1-5-57(61)65-37-9-7-35-63-53-29-19-49(20-30-53)41-59-51-25-15-45(16-26-51)11-13-47-23-33-55(43(3)39-47)56-34-24-48(40-44(56)4)14-12-46-17-27-52(28-18-46)60-42-50-21-31-54(32-22-50)64-36-8-10-38-66-58(62)6-2/h5-6,15-34,39-42H,1-2,7-10,35-38H2,3-4H3/b59-41+,60-42+
InChIKeyIGCFPGNZFNKAFF-KOFZYJMNSA-N
MW873.06 g/mol
LogP12.05
Rot. Bonds19

About 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate

4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate (PubChem CID 171459654) has the molecular formula C58H52N2O6 and a molecular weight of 873.06 g/mol. Its IUPAC name is 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate
PubChem CID171459654
Molecular FormulaC58H52N2O6
Molecular Weight873.06 g/mol
Exact Mass872.38
IUPAC Name4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=N/c2ccc(C#Cc3ccc(-c4ccc(C#Cc5ccc(/N=C/c6ccc(OCCCCOC(=O)C=C)cc6)cc5)cc4C)c(C)c3)cc2)cc1
InChIInChI=1S/C58H52N2O6/c1-5-57(61)65-37-9-7-35-63-53-29-19-49(20-30-53)41-59-51-25-15-45(16-26-51)11-13-47-23-33-55(43(3)39-47)56-34-24-48(40-44(56)4)14-12-46-17-27-52(28-18-46)60-42-50-21-31-54(32-22-50)64-36-8-10-38-66-58(62)6-2/h5-6,15-34,39-42H,1-2,7-10,35-38H2,3-4H3/b59-41+,60-42+
InChIKeyIGCFPGNZFNKAFF-KOFZYJMNSA-N
XLogP12.05
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 171459675
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724631
4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
CID 142724626
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate
CID 20721764

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate (CID 171459654) is 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=N/c2ccc(C#Cc3ccc(-c4ccc(C#Cc5ccc(/N=C/c6ccc(OCCCCOC(=O)C=C)cc6)cc5)cc4C)c(C)c3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate?
The InChIKey is IGCFPGNZFNKAFF-KOFZYJMNSA-N. The full InChI is InChI=1S/C58H52N2O6/c1-5-57(61)65-37-9-7-35-63-53-29-19-49(20-30-53)41-59-51-25-15-45(16-26-51)11-13-47-23-33-55(43(3)39-47)56-34-24-48(40-44(56)4)14-12-46-17-27-52(28-18-46)60-42-50-21-31-54(32-22-50)64-36-8-10-38-66-58(62)6-2/h5-6,15-34,39-42H,1-2,7-10,35-38H2,3-4H3/b59-41+,60-42+.
What are the key properties of 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate?
4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate has a molecular weight of 873.06 g/mol, XLogP of 12.05, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 171459654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).