(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate

C25H31FN2O3 — CID 70435629

IUPAC(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
SMILESCCCCCCCCCCCCc1ccc(OC(=O)Oc2ccc(C#N)c(F)c2)nc1
InChIInChI=1S/C25H31FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-24(28-19-20)31-25(29)30-22-15-14-21(18-27)23(26)17-22/h13-17,19H,2-12H2,1H3
InChIKeyJBTQKDWFEYKSSG-UHFFFAOYSA-N
MW426.53 g/mol
LogP7.13
Rot. Bonds13

About (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate

(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate (PubChem CID 70435629) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
PubChem CID70435629
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
SMILESCCCCCCCCCCCCc1ccc(OC(=O)Oc2ccc(C#N)c(F)c2)nc1
InChIInChI=1S/C25H31FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-24(28-19-20)31-25(29)30-22-15-14-21(18-27)23(26)17-22/h13-17,19H,2-12H2,1H3
InChIKeyJBTQKDWFEYKSSG-UHFFFAOYSA-N
XLogP7.13
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
CID 70350397
(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
CID 70350433
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate?
The IUPAC name of (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate (CID 70435629) is (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate?
The canonical SMILES for (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate is CCCCCCCCCCCCc1ccc(OC(=O)Oc2ccc(C#N)c(F)c2)nc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate?
The InChIKey is JBTQKDWFEYKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-24(28-19-20)31-25(29)30-22-15-14-21(18-27)23(26)17-22/h13-17,19H,2-12H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate?
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate has a molecular weight of 426.53 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate is sourced from PubChem (CID 70435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).