5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate

C35H55NO8Si — CID 70023865

IUPAC5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
SMILESCCCCCCCOc1ccc2cc(/C=C/C(=O)OCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC)ccc2c1
InChIInChI=1S/C35H55NO8Si/c1-5-9-10-11-13-24-39-33-21-20-31-28-30(17-19-32(31)29-33)18-22-34(37)40-25-14-12-15-26-41-35(38)36-23-16-27-45(42-6-2,43-7-3)44-8-4/h17-22,28-29H,5-16,23-27H2,1-4H3,(H,36,38)/b22-18+
InChIKeyHGFKIMVYXAOIIR-RELWKKBWSA-N
MW645.91 g/mol
LogP8.08
Rot. Bonds25

About 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate

5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 70023865) has the molecular formula C35H55NO8Si and a molecular weight of 645.91 g/mol. Its IUPAC name is 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
PubChem CID70023865
Molecular FormulaC35H55NO8Si
Molecular Weight645.91 g/mol
Exact Mass645.37
IUPAC Name5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
SMILESCCCCCCCOc1ccc2cc(/C=C/C(=O)OCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC)ccc2c1
InChIInChI=1S/C35H55NO8Si/c1-5-9-10-11-13-24-39-33-21-20-31-28-30(17-19-32(31)29-33)18-22-34(37)40-25-14-12-15-26-41-35(38)36-23-16-27-45(42-6-2,43-7-3)44-8-4/h17-22,28-29H,5-16,23-27H2,1-4H3,(H,36,38)/b22-18+
InChIKeyHGFKIMVYXAOIIR-RELWKKBWSA-N
XLogP8.08
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate
CID 67672608
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102012373
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174373801
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 101027056
4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174362404
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143

Frequently Asked Questions

What is the IUPAC name of 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate (CID 70023865) is 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate is CCCCCCCOc1ccc2cc(/C=C/C(=O)OCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC)ccc2c1.
What is the InChIKey of 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is HGFKIMVYXAOIIR-RELWKKBWSA-N. The full InChI is InChI=1S/C35H55NO8Si/c1-5-9-10-11-13-24-39-33-21-20-31-28-30(17-19-32(31)29-33)18-22-34(37)40-25-14-12-15-26-41-35(38)36-23-16-27-45(42-6-2,43-7-3)44-8-4/h17-22,28-29H,5-16,23-27H2,1-4H3,(H,36,38)/b22-18+.
What are the key properties of 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate?
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 645.91 g/mol, XLogP of 8.08, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 70023865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).