3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea

C22H23FN2O3 — CID 42783942

IUPAC3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
SMILESCC(C)(C)NC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C22H23FN2O3/c1-22(2,3)24-21(27)25(12-15-8-10-17(23)11-9-15)13-16-14-28-19-7-5-4-6-18(19)20(16)26/h4-11,14H,12-13H2,1-3H3,(H,24,27)
InChIKeyRNXBBQHCUJCKEM-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.44
Rot. Bonds4

About 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea

3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea (PubChem CID 42783942) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
PubChem CID42783942
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
SMILESCC(C)(C)NC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C22H23FN2O3/c1-22(2,3)24-21(27)25(12-15-8-10-17(23)11-9-15)13-16-14-28-19-7-5-4-6-18(19)20(16)26/h4-11,14H,12-13H2,1-3H3,(H,24,27)
InChIKeyRNXBBQHCUJCKEM-UHFFFAOYSA-N
XLogP4.44
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea (CID 42783942) is 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea is CC(C)(C)NC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.
What is the InChIKey of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
The InChIKey is RNXBBQHCUJCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-22(2,3)24-21(27)25(12-15-8-10-17(23)11-9-15)13-16-14-28-19-7-5-4-6-18(19)20(16)26/h4-11,14H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea has a molecular weight of 382.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea is sourced from PubChem (CID 42783942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).