3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea

C17H18Br2N2O3 — CID 60577447

IUPAC3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
SMILESO=C(Nc1cc(Br)ccc1Br)N(Cc1ccco1)CC1CCCO1
InChIInChI=1S/C17H18Br2N2O3/c18-12-5-6-15(19)16(9-12)20-17(22)21(10-13-3-1-7-23-13)11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,22)
InChIKeyYGNHCPHLXZGUSY-UHFFFAOYSA-N
MW458.15 g/mol
LogP5.02
Rot. Bonds5

About 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea

3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 60577447) has the molecular formula C17H18Br2N2O3 and a molecular weight of 458.15 g/mol. Its IUPAC name is 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID60577447
Molecular FormulaC17H18Br2N2O3
Molecular Weight458.15 g/mol
Exact Mass455.97
IUPAC Name3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
SMILESO=C(Nc1cc(Br)ccc1Br)N(Cc1ccco1)CC1CCCO1
InChIInChI=1S/C17H18Br2N2O3/c18-12-5-6-15(19)16(9-12)20-17(22)21(10-13-3-1-7-23-13)11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,22)
InChIKeyYGNHCPHLXZGUSY-UHFFFAOYSA-N
XLogP5.02
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.15
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 42773317
1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 773145
1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-3-(2-phenylphenyl)urea
CID 60577038
3-(3-chloro-2-fluorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 60577089
3-(3-acetylphenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 94652128
1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 60577749
3-(dicyclopropylmethyl)-1-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94653061
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 772640
1-(furan-2-ylmethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94651994
1-(furan-2-ylmethyl)-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 98873470
6-bromo-N-(furan-2-ylmethyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35541273

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea (CID 60577447) is 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea is O=C(Nc1cc(Br)ccc1Br)N(Cc1ccco1)CC1CCCO1.
What is the InChIKey of 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is YGNHCPHLXZGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O3/c18-12-5-6-15(19)16(9-12)20-17(22)21(10-13-3-1-7-23-13)11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,22).
What are the key properties of 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea?
3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 458.15 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 60577447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).