4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate

C26H21NO3S — CID 176592328

IUPAC4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2cc(C#Cc3ccc(N=C=S)cc3)ccc2c1
InChIInChI=1S/C26H21NO3S/c1-2-26(28)30-16-4-3-15-29-25-14-11-22-17-21(7-10-23(22)18-25)6-5-20-8-12-24(13-9-20)27-19-31/h2,7-14,17-18H,1,3-4,15-16H2
InChIKeyHDGQNTODQQSZBX-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.86
Rot. Bonds8

About 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate

4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate (PubChem CID 176592328) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
PubChem CID176592328
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2cc(C#Cc3ccc(N=C=S)cc3)ccc2c1
InChIInChI=1S/C26H21NO3S/c1-2-26(28)30-16-4-3-15-29-25-14-11-22-17-21(7-10-23(22)18-25)6-5-20-8-12-24(13-9-20)27-19-31/h2,7-14,17-18H,1,3-4,15-16H2
InChIKeyHDGQNTODQQSZBX-UHFFFAOYSA-N
XLogP5.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724665
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
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 20730935
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
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate?
The IUPAC name of 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate (CID 176592328) is 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate.
What is the SMILES notation for 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate?
The canonical SMILES for 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc2cc(C#Cc3ccc(N=C=S)cc3)ccc2c1.
What is the InChIKey of 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate?
The InChIKey is HDGQNTODQQSZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-2-26(28)30-16-4-3-15-29-25-14-11-22-17-21(7-10-23(22)18-25)6-5-20-8-12-24(13-9-20)27-19-31/h2,7-14,17-18H,1,3-4,15-16H2.
What are the key properties of 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate?
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate has a molecular weight of 427.53 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate is sourced from PubChem (CID 176592328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).