tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate

C22H22BrNO4 — CID 66606596

IUPACtert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H22BrNO4/c1-13(24-21(26)28-22(2,3)4)20-18(14-8-6-5-7-9-14)19(25)16-12-15(23)10-11-17(16)27-20/h5-13H,1-4H3,(H,24,26)
InChIKeyBDKCLVRNXXEFCE-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate

tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate (PubChem CID 66606596) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate
PubChem CID66606596
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Nametert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H22BrNO4/c1-13(24-21(26)28-22(2,3)4)20-18(14-8-6-5-7-9-14)19(25)16-12-15(23)10-11-17(16)27-20/h5-13H,1-4H3,(H,24,26)
InChIKeyBDKCLVRNXXEFCE-UHFFFAOYSA-N
XLogP5.81
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
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tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
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(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
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tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
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3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
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tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate (CID 66606596) is tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate?
The InChIKey is BDKCLVRNXXEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-13(24-21(26)28-22(2,3)4)20-18(14-8-6-5-7-9-14)19(25)16-12-15(23)10-11-17(16)27-20/h5-13H,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate?
tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate has a molecular weight of 444.33 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-4-oxo-3-phenylchromen-2-yl)ethyl]carbamate is sourced from PubChem (CID 66606596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).