1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol

C19H16Br2O3 — CID 59342996

IUPAC1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)COc1ccc2cc(Br)ccc2c1Br
InChIInChI=1S/C19H16Br2O3/c20-14-7-8-17-13(10-14)6-9-18(19(17)21)24-12-15(22)11-23-16-4-2-1-3-5-16/h1-10,15,22H,11-12H2
InChIKeyKXGRZBCXEFSETH-UHFFFAOYSA-N
MW452.14 g/mol
LogP5.18
Rot. Bonds6

About 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol

1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol (PubChem CID 59342996) has the molecular formula C19H16Br2O3 and a molecular weight of 452.14 g/mol. Its IUPAC name is 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol
PubChem CID59342996
Molecular FormulaC19H16Br2O3
Molecular Weight452.14 g/mol
Exact Mass449.95
IUPAC Name1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)COc1ccc2cc(Br)ccc2c1Br
InChIInChI=1S/C19H16Br2O3/c20-14-7-8-17-13(10-14)6-9-18(19(17)21)24-12-15(22)11-23-16-4-2-1-3-5-16/h1-10,15,22H,11-12H2
InChIKeyKXGRZBCXEFSETH-UHFFFAOYSA-N
XLogP5.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.14
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol?
The IUPAC name of 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol (CID 59342996) is 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol is OC(COc1ccccc1)COc1ccc2cc(Br)ccc2c1Br.
What is the InChIKey of 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol?
The InChIKey is KXGRZBCXEFSETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O3/c20-14-7-8-17-13(10-14)6-9-18(19(17)21)24-12-15(22)11-23-16-4-2-1-3-5-16/h1-10,15,22H,11-12H2.
What are the key properties of 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol?
1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol has a molecular weight of 452.14 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol is sourced from PubChem (CID 59342996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).