[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate

C36H24Br2O4 — CID 13312305

IUPAC[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate
SMILESO=C(O[C@@H](c1ccccc1)[C@@H](OC(=O)c1ccc2ccccc2c1Br)c1ccccc1)c1ccc2ccccc2c1Br
InChIInChI=1S/C36H24Br2O4/c37-31-27-17-9-7-11-23(27)19-21-29(31)35(39)41-33(25-13-3-1-4-14-25)34(26-15-5-2-6-16-26)42-36(40)30-22-20-24-12-8-10-18-28(24)32(30)38/h1-22,33-34H/t33-,34-/m0/s1
InChIKeySIEDBKBEYFLLJN-HEVIKAOCSA-N
MW680.39 g/mol
LogP10.01
Rot. Bonds7

About [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate

[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate (PubChem CID 13312305) has the molecular formula C36H24Br2O4 and a molecular weight of 680.39 g/mol. Its IUPAC name is [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate
PubChem CID13312305
Molecular FormulaC36H24Br2O4
Molecular Weight680.39 g/mol
Exact Mass678.00
IUPAC Name[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate
SMILESO=C(O[C@@H](c1ccccc1)[C@@H](OC(=O)c1ccc2ccccc2c1Br)c1ccccc1)c1ccc2ccccc2c1Br
InChIInChI=1S/C36H24Br2O4/c37-31-27-17-9-7-11-23(27)19-21-29(31)35(39)41-33(25-13-3-1-4-14-25)34(26-15-5-2-6-16-26)42-36(40)30-22-20-24-12-8-10-18-28(24)32(30)38/h1-22,33-34H/t33-,34-/m0/s1
InChIKeySIEDBKBEYFLLJN-HEVIKAOCSA-N
XLogP10.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.39
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]naphthalene-2-carboxamide
CID 10044629
(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid
CID 50989849
(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate
CID 11328103
[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate
CID 13312309
2-(1-bromonaphthalen-2-yl)oxy-2-phenylacetyl chloride
CID 154151548
1-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]naphthalene-2-carboximidoyl chloride
CID 10023201
methyl 2-[(1-bromonaphthalene-2-carbonyl)amino]propanoate
CID 66701306
2-[(1-bromonaphthalene-2-carbonyl)amino]-2-methylbutanoic acid
CID 174546235
1-[1-(1-phenylethoxy)naphthalen-2-yl]ethanone
CID 143253129
(2S)-2-amino-2-(1-bromonaphthalen-2-yl)acetic acid
CID 66513273
2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid
CID 67007983
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate?
The IUPAC name of [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate (CID 13312305) is [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate.
What is the SMILES notation for [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate?
The canonical SMILES for [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate is O=C(O[C@@H](c1ccccc1)[C@@H](OC(=O)c1ccc2ccccc2c1Br)c1ccccc1)c1ccc2ccccc2c1Br.
What is the InChIKey of [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate?
The InChIKey is SIEDBKBEYFLLJN-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H24Br2O4/c37-31-27-17-9-7-11-23(27)19-21-29(31)35(39)41-33(25-13-3-1-4-14-25)34(26-15-5-2-6-16-26)42-36(40)30-22-20-24-12-8-10-18-28(24)32(30)38/h1-22,33-34H/t33-,34-/m0/s1.
What are the key properties of [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate?
[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate has a molecular weight of 680.39 g/mol, XLogP of 10.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate is sourced from PubChem (CID 13312305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).