[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate

C24H21BrO4 — CID 101005151

IUPAC[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
SMILESO=C(O[C@@H]1CCCC[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrO4/c25-20-13-11-17(12-14-20)23(26)28-21-7-3-4-8-22(21)29-24(27)19-10-9-16-5-1-2-6-18(16)15-19/h1-2,5-6,9-15,21-22H,3-4,7-8H2/t21-,22-/m1/s1
InChIKeyJCCBWHVXVNZRAV-FGZHOGPDSA-N
MW453.33 g/mol
LogP5.93
Rot. Bonds4

About [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate

[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate (PubChem CID 101005151) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
PubChem CID101005151
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
SMILESO=C(O[C@@H]1CCCC[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrO4/c25-20-13-11-17(12-14-20)23(26)28-21-7-3-4-8-22(21)29-24(27)19-10-9-16-5-1-2-6-18(16)15-19/h1-2,5-6,9-15,21-22H,3-4,7-8H2/t21-,22-/m1/s1
InChIKeyJCCBWHVXVNZRAV-FGZHOGPDSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate?
The IUPAC name of [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate (CID 101005151) is [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate?
The canonical SMILES for [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate is O=C(O[C@@H]1CCCC[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate?
The InChIKey is JCCBWHVXVNZRAV-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H21BrO4/c25-20-13-11-17(12-14-20)23(26)28-21-7-3-4-8-22(21)29-24(27)19-10-9-16-5-1-2-6-18(16)15-19/h1-2,5-6,9-15,21-22H,3-4,7-8H2/t21-,22-/m1/s1.
What are the key properties of [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate?
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate has a molecular weight of 453.33 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate is sourced from PubChem (CID 101005151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).