5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate

C35H33NO5 — CID 142724665

IUPAC5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
SMILESC=CC(=O)OCCC/C=N/c1ccc2cc(C#CC#Cc3ccc(OCCCCCOC(=O)C=C)cc3)ccc2c1
InChIInChI=1S/C35H33NO5/c1-3-34(37)40-24-10-5-9-23-39-33-20-15-28(16-21-33)12-6-7-13-29-14-17-31-27-32(19-18-30(31)26-29)36-22-8-11-25-41-35(38)4-2/h3-4,14-22,26-27H,1-2,5,8-11,23-25H2/b36-22+
InChIKeyRKVHIGIAJFISSL-HPNXWYHWSA-N
MW547.65 g/mol
LogP6.73
Rot. Bonds14

About 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate

5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate (PubChem CID 142724665) has the molecular formula C35H33NO5 and a molecular weight of 547.65 g/mol. Its IUPAC name is 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
PubChem CID142724665
Molecular FormulaC35H33NO5
Molecular Weight547.65 g/mol
Exact Mass547.24
IUPAC Name5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
SMILESC=CC(=O)OCCC/C=N/c1ccc2cc(C#CC#Cc3ccc(OCCCCCOC(=O)C=C)cc3)ccc2c1
InChIInChI=1S/C35H33NO5/c1-3-34(37)40-24-10-5-9-23-39-33-20-15-28(16-21-33)12-6-7-13-29-14-17-31-27-32(19-18-30(31)26-29)36-22-8-11-25-41-35(38)4-2/h3-4,14-22,26-27H,1-2,5,8-11,23-25H2/b36-22+
InChIKeyRKVHIGIAJFISSL-HPNXWYHWSA-N
XLogP6.73
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.73
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'}

Analyze 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
CID 142724626
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
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 58721176
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
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
CID 167443041

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?
The IUPAC name of 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate (CID 142724665) is 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate.
What is the SMILES notation for 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?
The canonical SMILES for 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate is C=CC(=O)OCCC/C=N/c1ccc2cc(C#CC#Cc3ccc(OCCCCCOC(=O)C=C)cc3)ccc2c1.
What is the InChIKey of 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?
The InChIKey is RKVHIGIAJFISSL-HPNXWYHWSA-N. The full InChI is InChI=1S/C35H33NO5/c1-3-34(37)40-24-10-5-9-23-39-33-20-15-28(16-21-33)12-6-7-13-29-14-17-31-27-32(19-18-30(31)26-29)36-22-8-11-25-41-35(38)4-2/h3-4,14-22,26-27H,1-2,5,8-11,23-25H2/b36-22+.
What are the key properties of 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate?
5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate has a molecular weight of 547.65 g/mol, XLogP of 6.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate is sourced from PubChem (CID 142724665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).