(2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid

C26H42FNO8Si — CID 142687783

IUPAC(2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid
SMILESCCO[Si](CCCNC(=O)OCCCCCC/C(=C\c1ccc(OC)c(F)c1)C(=O)O)(OCC)OCC
InChIInChI=1S/C26H42FNO8Si/c1-5-34-37(35-6-2,36-7-3)18-12-16-28-26(31)33-17-11-9-8-10-13-22(25(29)30)19-21-14-15-24(32-4)23(27)20-21/h14-15,19-20H,5-13,16-18H2,1-4H3,(H,28,31)(H,29,30)/b22-19+
InChIKeyIJTODSSVSVYMPY-ZBJSNUHESA-N
MW543.71 g/mol
LogP5.42
Rot. Bonds20

About (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid

(2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid (PubChem CID 142687783) has the molecular formula C26H42FNO8Si and a molecular weight of 543.71 g/mol. Its IUPAC name is (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid
PubChem CID142687783
Molecular FormulaC26H42FNO8Si
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC Name(2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid
SMILESCCO[Si](CCCNC(=O)OCCCCCC/C(=C\c1ccc(OC)c(F)c1)C(=O)O)(OCC)OCC
InChIInChI=1S/C26H42FNO8Si/c1-5-34-37(35-6-2,36-7-3)18-12-16-28-26(31)33-17-11-9-8-10-13-22(25(29)30)19-21-14-15-24(32-4)23(27)20-21/h14-15,19-20H,5-13,16-18H2,1-4H3,(H,28,31)(H,29,30)/b22-19+
InChIKeyIJTODSSVSVYMPY-ZBJSNUHESA-N
XLogP5.42
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.42
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

(E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoic acid
CID 17775146
(E)-3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoic acid
CID 17775150
(E)-3-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 21841212
(E)-3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 21841352
2-[2-[3-Fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]cyclopropyl]acetic acid
CID 22347650
Methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
CID 54168577
Methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
CID 54289815
Methyl 3-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54472410
Methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54500589
[4-(2-tert-Butoxycarbonylamino-ethoxy)-3-fluoro-phenyl]-acetic acid
CID 66845623
3-[4-Fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 67576764
3-[3-Fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 67576916

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid?
The IUPAC name of (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid (CID 142687783) is (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid.
What is the SMILES notation for (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid?
The canonical SMILES for (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid is CCO[Si](CCCNC(=O)OCCCCCC/C(=C\c1ccc(OC)c(F)c1)C(=O)O)(OCC)OCC.
What is the InChIKey of (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid?
The InChIKey is IJTODSSVSVYMPY-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H42FNO8Si/c1-5-34-37(35-6-2,36-7-3)18-12-16-28-26(31)33-17-11-9-8-10-13-22(25(29)30)19-21-14-15-24(32-4)23(27)20-21/h14-15,19-20H,5-13,16-18H2,1-4H3,(H,28,31)(H,29,30)/b22-19+.
What are the key properties of (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid?
(2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid has a molecular weight of 543.71 g/mol, XLogP of 5.42, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-8-(3-triethoxysilylpropylcarbamoyloxy)octanoic acid is sourced from PubChem (CID 142687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).