tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H23ClFNO4 — CID 146609113

IUPACtert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C23H23ClFNO4/c1-23(2,3)30-22(27)26-11-9-14(10-12-26)16-5-4-6-19-20(16)29-21(28-19)17-8-7-15(24)13-18(17)25/h4-9,13,21H,10-12H2,1-3H3
InChIKeyHHABYFCSYKOJNN-UHFFFAOYSA-N
MW431.89 g/mol
LogP5.97
Rot. Bonds2

About tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146609113) has the molecular formula C23H23ClFNO4 and a molecular weight of 431.89 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID146609113
Molecular FormulaC23H23ClFNO4
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C23H23ClFNO4/c1-23(2,3)30-22(27)26-11-9-14(10-12-26)16-5-4-6-19-20(16)29-21(28-19)17-8-7-15(24)13-18(17)25/h4-9,13,21H,10-12H2,1-3H3
InChIKeyHHABYFCSYKOJNN-UHFFFAOYSA-N
XLogP5.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.89
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 146609113) is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HHABYFCSYKOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO4/c1-23(2,3)30-22(27)26-11-9-14(10-12-26)16-5-4-6-19-20(16)29-21(28-19)17-8-7-15(24)13-18(17)25/h4-9,13,21H,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 431.89 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146609113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).