methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate

C32H46FNO8Si — CID 139766239

IUPACmethyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(/C=C/C(=O)OC)c(F)c2)cc1)(OCC)OCC
InChIInChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-29-18-15-26(16-19-29)28-14-13-27(30(33)25-28)17-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36)/b20-17+
InChIKeyRWRVOEGIPPQSIZ-LVZFUZTISA-N
MW619.80 g/mol
LogP6.78
Rot. Bonds21

About methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate

methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate (PubChem CID 139766239) has the molecular formula C32H46FNO8Si and a molecular weight of 619.80 g/mol. Its IUPAC name is methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
PubChem CID139766239
Molecular FormulaC32H46FNO8Si
Molecular Weight619.80 g/mol
Exact Mass619.30
IUPAC Namemethyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(/C=C/C(=O)OC)c(F)c2)cc1)(OCC)OCC
InChIInChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-29-18-15-26(16-19-29)28-14-13-27(30(33)25-28)17-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36)/b20-17+
InChIKeyRWRVOEGIPPQSIZ-LVZFUZTISA-N
XLogP6.78
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 56.78
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate (CID 139766239) is methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate is CCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(/C=C/C(=O)OC)c(F)c2)cc1)(OCC)OCC.
What is the InChIKey of methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
The InChIKey is RWRVOEGIPPQSIZ-LVZFUZTISA-N. The full InChI is InChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-29-18-15-26(16-19-29)28-14-13-27(30(33)25-28)17-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36)/b20-17+.
What are the key properties of methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate has a molecular weight of 619.80 g/mol, XLogP of 6.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 139766239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).