(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid

C26H37NO8Si — CID 70128744

IUPAC(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
SMILESCCO[Si](CCCNC(=O)OCCCOc1ccc(/C=C/C(=O)O)c2ccccc12)(OCC)OCC
InChIInChI=1S/C26H37NO8Si/c1-4-33-36(34-5-2,35-6-3)20-9-17-27-26(30)32-19-10-18-31-24-15-13-21(14-16-25(28)29)22-11-7-8-12-23(22)24/h7-8,11-16H,4-6,9-10,17-20H2,1-3H3,(H,27,30)(H,28,29)/b16-14+
InChIKeyYWBVGJUONBXARI-JQIJEIRASA-N
MW519.67 g/mol
LogP4.87
Rot. Bonds17

About (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid

(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid (PubChem CID 70128744) has the molecular formula C26H37NO8Si and a molecular weight of 519.67 g/mol. Its IUPAC name is (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
PubChem CID70128744
Molecular FormulaC26H37NO8Si
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
SMILESCCO[Si](CCCNC(=O)OCCCOc1ccc(/C=C/C(=O)O)c2ccccc12)(OCC)OCC
InChIInChI=1S/C26H37NO8Si/c1-4-33-36(34-5-2,35-6-3)20-9-17-27-26(30)32-19-10-18-31-24-15-13-21(14-16-25(28)29)22-11-7-8-12-23(22)24/h7-8,11-16H,4-6,9-10,17-20H2,1-3H3,(H,27,30)(H,28,29)/b16-14+
InChIKeyYWBVGJUONBXARI-JQIJEIRASA-N
XLogP4.87
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate
CID 139766244
4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174362404
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 101027056
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174373801
4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174360837
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
CID 21136797
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
6-(3-triethoxysilylpropylcarbamoyloxy)hexanoic acid
CID 58205270

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid (CID 70128744) is (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid is CCO[Si](CCCNC(=O)OCCCOc1ccc(/C=C/C(=O)O)c2ccccc12)(OCC)OCC.
What is the InChIKey of (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid?
The InChIKey is YWBVGJUONBXARI-JQIJEIRASA-N. The full InChI is InChI=1S/C26H37NO8Si/c1-4-33-36(34-5-2,35-6-3)20-9-17-27-26(30)32-19-10-18-31-24-15-13-21(14-16-25(28)29)22-11-7-8-12-23(22)24/h7-8,11-16H,4-6,9-10,17-20H2,1-3H3,(H,27,30)(H,28,29)/b16-14+.
What are the key properties of (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid?
(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid has a molecular weight of 519.67 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70128744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).