tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate

C17H23ClFNO2 — CID 170760428

IUPACtert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate
SMILESCC(C)(C)OC(=O)CCCCC/C=C/c1cnc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFNO2/c1-17(2,3)22-15(21)10-8-6-4-5-7-9-13-11-14(19)16(18)20-12-13/h7,9,11-12H,4-6,8,10H2,1-3H3/b9-7+
InChIKeyPXWAJXDELKCHKB-VQHVLOKHSA-N
MW327.83 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate

tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate (PubChem CID 170760428) has the molecular formula C17H23ClFNO2 and a molecular weight of 327.83 g/mol. Its IUPAC name is tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate.

Molecular Properties

Compound Nametert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate
PubChem CID170760428
Molecular FormulaC17H23ClFNO2
Molecular Weight327.83 g/mol
Exact Mass327.14
IUPAC Nametert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate
SMILESCC(C)(C)OC(=O)CCCCC/C=C/c1cnc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFNO2/c1-17(2,3)22-15(21)10-8-6-4-5-7-9-13-11-14(19)16(18)20-12-13/h7,9,11-12H,4-6,8,10H2,1-3H3/b9-7+
InChIKeyPXWAJXDELKCHKB-VQHVLOKHSA-N
XLogP5.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-5-fluoro-3-pyridinyl)prop-2-en-1-ol
CID 169453082
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
CID 170485000
tert-butyl dodeca-7,10,11-trienoate
CID 175392828
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate?
The IUPAC name of tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate (CID 170760428) is tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate.
What is the SMILES notation for tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate?
The canonical SMILES for tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate is CC(C)(C)OC(=O)CCCCC/C=C/c1cnc(Cl)c(F)c1.
What is the InChIKey of tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate?
The InChIKey is PXWAJXDELKCHKB-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H23ClFNO2/c1-17(2,3)22-15(21)10-8-6-4-5-7-9-13-11-14(19)16(18)20-12-13/h7,9,11-12H,4-6,8,10H2,1-3H3/b9-7+.
What are the key properties of tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate?
tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate has a molecular weight of 327.83 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate is sourced from PubChem (CID 170760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).