4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate

C29H27NO5 — CID 142724626

IUPAC4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
SMILESC=CC(=O)OCCC/C=N/c1ccc(C#CC#Cc2ccc(OCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C29H27NO5/c1-3-28(31)34-21-8-7-20-30-26-16-12-24(13-17-26)10-5-6-11-25-14-18-27(19-15-25)33-22-9-23-35-29(32)4-2/h3-4,12-20H,1-2,7-9,21-23H2/b30-20+
InChIKeyFGEWFVWAPZJTTQ-TWKHWXDSSA-N
MW469.54 g/mol
LogP4.80
Rot. Bonds12

About 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate

4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate (PubChem CID 142724626) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
PubChem CID142724626
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
SMILESC=CC(=O)OCCC/C=N/c1ccc(C#CC#Cc2ccc(OCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C29H27NO5/c1-3-28(31)34-21-8-7-20-30-26-16-12-24(13-17-26)10-5-6-11-25-14-18-27(19-15-25)33-22-9-23-35-29(32)4-2/h3-4,12-20H,1-2,7-9,21-23H2/b30-20+
InChIKeyFGEWFVWAPZJTTQ-TWKHWXDSSA-N
XLogP4.80
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
CID 142724653
5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724631
5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724665
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
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
3-[4-[[4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]propyl prop-2-enoate
CID 122548317
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
The IUPAC name of 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate (CID 142724626) is 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate.
What is the SMILES notation for 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
The canonical SMILES for 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate is C=CC(=O)OCCC/C=N/c1ccc(C#CC#Cc2ccc(OCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
The InChIKey is FGEWFVWAPZJTTQ-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H27NO5/c1-3-28(31)34-21-8-7-20-30-26-16-12-24(13-17-26)10-5-6-11-25-14-18-27(19-15-25)33-22-9-23-35-29(32)4-2/h3-4,12-20H,1-2,7-9,21-23H2/b30-20+.
What are the key properties of 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate has a molecular weight of 469.54 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate is sourced from PubChem (CID 142724626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).