3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

C23H28FNO3S — CID 10811905

IUPAC3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
SMILESCCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF
InChIInChI=1S/C23H28FNO3S/c1-4-11-17-19(23(27)29-6-3)18(5-2)25-21(16-12-8-7-9-13-16)20(17)22(26)28-15-10-14-24/h7-9,12-13H,4-6,10-11,14-15H2,1-3H3
InChIKeyPCKXPIQJKLNHMF-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.67
Rot. Bonds10

About 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (PubChem CID 10811905) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
PubChem CID10811905
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
SMILESCCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF
InChIInChI=1S/C23H28FNO3S/c1-4-11-17-19(23(27)29-6-3)18(5-2)25-21(16-12-8-7-9-13-16)20(17)22(26)28-15-10-14-24/h7-9,12-13H,4-6,10-11,14-15H2,1-3H3
InChIKeyPCKXPIQJKLNHMF-UHFFFAOYSA-N
XLogP5.67
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate
CID 10573020
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
3,4-diethyl-2-phenyl-5,6-dipropylpyridine
CID 15439664
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
dipropyl 2,5-diphenylfuran-3,4-dicarboxylate
CID 141186958
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
1,1'-biphenyl;butyl benzoate
CID 67401065
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The IUPAC name of 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (CID 10811905) is 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate.
What is the SMILES notation for 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The canonical SMILES for 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The InChIKey is PCKXPIQJKLNHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-4-11-17-19(23(27)29-6-3)18(5-2)25-21(16-12-8-7-9-13-16)20(17)22(26)28-15-10-14-24/h7-9,12-13H,4-6,10-11,14-15H2,1-3H3.
What are the key properties of 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is sourced from PubChem (CID 10811905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).