tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate

C23H23FN2O3 — CID 59443032

IUPACtert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)OC(C)(C)C(C#N)=C2c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-22(2,3)29-21(27)26-16-10-11-17-19(12-16)28-23(4,5)18(13-25)20(17)14-6-8-15(24)9-7-14/h6-12H,1-5H3,(H,26,27)
InChIKeyBJKMFHORTPEQPX-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.67
Rot. Bonds2

About tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate

tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate (PubChem CID 59443032) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate
PubChem CID59443032
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nametert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)OC(C)(C)C(C#N)=C2c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-22(2,3)29-21(27)26-16-10-11-17-19(12-16)28-23(4,5)18(13-25)20(17)14-6-8-15(24)9-7-14/h6-12H,1-5H3,(H,26,27)
InChIKeyBJKMFHORTPEQPX-UHFFFAOYSA-N
XLogP5.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate (CID 59443032) is tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)OC(C)(C)C(C#N)=C2c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate?
The InChIKey is BJKMFHORTPEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-22(2,3)29-21(27)26-16-10-11-17-19(12-16)28-23(4,5)18(13-25)20(17)14-6-8-15(24)9-7-14/h6-12H,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate?
tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate has a molecular weight of 394.45 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]carbamate is sourced from PubChem (CID 59443032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).