4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid

C26H43NO8Si — CID 174373801

IUPAC4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1ccc(CC=CC(=O)O)cc1)(OCC)OCC
InChIInChI=1S/C26H43NO8Si/c1-4-33-36(34-5-2,35-6-3)22-12-19-27-26(30)32-21-10-8-7-9-20-31-24-17-15-23(16-18-24)13-11-14-25(28)29/h11,14-18H,4-10,12-13,19-22H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyNANDNDXAYKSBNU-UHFFFAOYSA-N
MW525.72 g/mol
LogP4.97
Rot. Bonds21

About 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid

4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid (PubChem CID 174373801) has the molecular formula C26H43NO8Si and a molecular weight of 525.72 g/mol. Its IUPAC name is 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
PubChem CID174373801
Molecular FormulaC26H43NO8Si
Molecular Weight525.72 g/mol
Exact Mass525.28
IUPAC Name4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1ccc(CC=CC(=O)O)cc1)(OCC)OCC
InChIInChI=1S/C26H43NO8Si/c1-4-33-36(34-5-2,35-6-3)22-12-19-27-26(30)32-21-10-8-7-9-20-31-24-17-15-23(16-18-24)13-11-14-25(28)29/h11,14-18H,4-10,12-13,19-22H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyNANDNDXAYKSBNU-UHFFFAOYSA-N
XLogP4.97
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.97
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

4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174360837
4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174362404
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 101027056
6-(3-triethoxysilylpropylcarbamoyloxy)hexanoic acid
CID 58205270
(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102012373
(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
CID 70128744
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The IUPAC name of 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid (CID 174373801) is 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid.
What is the SMILES notation for 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The canonical SMILES for 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid is CCO[Si](CCCNC(=O)OCCCCCCOc1ccc(CC=CC(=O)O)cc1)(OCC)OCC.
What is the InChIKey of 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The InChIKey is NANDNDXAYKSBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO8Si/c1-4-33-36(34-5-2,35-6-3)22-12-19-27-26(30)32-21-10-8-7-9-20-31-24-17-15-23(16-18-24)13-11-14-25(28)29/h11,14-18H,4-10,12-13,19-22H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid has a molecular weight of 525.72 g/mol, XLogP of 4.97, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 174373801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).