6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate

C38H59NO8Si — CID 67672608

IUPAC6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate
SMILESCCCC1CCC(COc2ccc3cc(/C=C/C(=O)OCCCCCCOC(=O)NCC[Si](OCC)(OCC)OCC)ccc3c2)CC1
InChIInChI=1S/C38H59NO8Si/c1-5-13-31-14-16-33(17-15-31)30-44-36-22-21-34-28-32(18-20-35(34)29-36)19-23-37(40)42-25-11-9-10-12-26-43-38(41)39-24-27-48(45-6-2,46-7-3)47-8-4/h18-23,28-29,31,33H,5-17,24-27,30H2,1-4H3,(H,39,41)/b23-19+
InChIKeyBNTYFEKNVCATCV-FCDQGJHFSA-N
MW685.97 g/mol
LogP8.72
Rot. Bonds23

About 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate

6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate (PubChem CID 67672608) has the molecular formula C38H59NO8Si and a molecular weight of 685.97 g/mol. Its IUPAC name is 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate
PubChem CID67672608
Molecular FormulaC38H59NO8Si
Molecular Weight685.97 g/mol
Exact Mass685.40
IUPAC Name6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate
SMILESCCCC1CCC(COc2ccc3cc(/C=C/C(=O)OCCCCCCOC(=O)NCC[Si](OCC)(OCC)OCC)ccc3c2)CC1
InChIInChI=1S/C38H59NO8Si/c1-5-13-31-14-16-33(17-15-31)30-44-36-22-21-34-28-32(18-20-35(34)29-36)19-23-37(40)42-25-11-9-10-12-26-43-38(41)39-24-27-48(45-6-2,46-7-3)47-8-4/h18-23,28-29,31,33H,5-17,24-27,30H2,1-4H3,(H,39,41)/b23-19+
InChIKeyBNTYFEKNVCATCV-FCDQGJHFSA-N
XLogP8.72
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.97
LogP ≤ 58.72
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
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 91434731
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102012373
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
CID 68612946

Frequently Asked Questions

What is the IUPAC name of 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate?
The IUPAC name of 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate (CID 67672608) is 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate is CCCC1CCC(COc2ccc3cc(/C=C/C(=O)OCCCCCCOC(=O)NCC[Si](OCC)(OCC)OCC)ccc3c2)CC1.
What is the InChIKey of 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate?
The InChIKey is BNTYFEKNVCATCV-FCDQGJHFSA-N. The full InChI is InChI=1S/C38H59NO8Si/c1-5-13-31-14-16-33(17-15-31)30-44-36-22-21-34-28-32(18-20-35(34)29-36)19-23-37(40)42-25-11-9-10-12-26-43-38(41)39-24-27-48(45-6-2,46-7-3)47-8-4/h18-23,28-29,31,33H,5-17,24-27,30H2,1-4H3,(H,39,41)/b23-19+.
What are the key properties of 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate?
6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate has a molecular weight of 685.97 g/mol, XLogP of 8.72, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 67672608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).