1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea

C13H16Cl2N2O2 — CID 164635168

IUPAC1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea
SMILESCC(C)(C)NC(=O)N[C@H]1COc2c1ccc(Cl)c2Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-13(2,3)17-12(18)16-9-6-19-11-7(9)4-5-8(14)10(11)15/h4-5,9H,6H2,1-3H3,(H2,16,17,18)/t9-/m0/s1
InChIKeySTKKHDABCTXVEP-VIFPVBQESA-N
MW303.19 g/mol
LogP3.52
Rot. Bonds1

About 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea

1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea (PubChem CID 164635168) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea
PubChem CID164635168
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea
SMILESCC(C)(C)NC(=O)N[C@H]1COc2c1ccc(Cl)c2Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-13(2,3)17-12(18)16-9-6-19-11-7(9)4-5-8(14)10(11)15/h4-5,9H,6H2,1-3H3,(H2,16,17,18)/t9-/m0/s1
InChIKeySTKKHDABCTXVEP-VIFPVBQESA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea (CID 164635168) is 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea is CC(C)(C)NC(=O)N[C@H]1COc2c1ccc(Cl)c2Cl.
What is the InChIKey of 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea?
The InChIKey is STKKHDABCTXVEP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-13(2,3)17-12(18)16-9-6-19-11-7(9)4-5-8(14)10(11)15/h4-5,9H,6H2,1-3H3,(H2,16,17,18)/t9-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea?
1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea has a molecular weight of 303.19 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl]urea is sourced from PubChem (CID 164635168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).