(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate

C29H31BrO3 — CID 54233659

IUPAC(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)[C@@H]1O[C@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H31BrO3/c30-24-18-20-25(21-19-24)32-29(31)28-27(33-28)26-17-11-10-16-23(26)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-21,27-28H,1-4,6,9,12,15H2/t27-,28+/m0/s1
InChIKeyQLALDJSZUYMEOC-WUFINQPMSA-N
MW507.47 g/mol
LogP7.62
Rot. Bonds12

About (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate

(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate (PubChem CID 54233659) has the molecular formula C29H31BrO3 and a molecular weight of 507.47 g/mol. Its IUPAC name is (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
PubChem CID54233659
Molecular FormulaC29H31BrO3
Molecular Weight507.47 g/mol
Exact Mass506.15
IUPAC Name(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)[C@@H]1O[C@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H31BrO3/c30-24-18-20-25(21-19-24)32-29(31)28-27(33-28)26-17-11-10-16-23(26)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-21,27-28H,1-4,6,9,12,15H2/t27-,28+/m0/s1
InChIKeyQLALDJSZUYMEOC-WUFINQPMSA-N
XLogP7.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54222053
(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 54401761
phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 85305924
(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde
CID 173359680
dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate
CID 157345780
2-(12-phenyldodecyl)phenol
CID 70505621
1-bromo-2-[5-(4-bromophenyl)pentyl]benzene
CID 173152219
(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 22879913
2-phenyl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxamide
CID 88612734
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
phenyl 5-phenylpentanoate
CID 10944973

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The IUPAC name of (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate (CID 54233659) is (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate is O=C(Oc1ccc(Br)cc1)[C@@H]1O[C@H]1c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The InChIKey is QLALDJSZUYMEOC-WUFINQPMSA-N. The full InChI is InChI=1S/C29H31BrO3/c30-24-18-20-25(21-19-24)32-29(31)28-27(33-28)26-17-11-10-16-23(26)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-21,27-28H,1-4,6,9,12,15H2/t27-,28+/m0/s1.
What are the key properties of (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate has a molecular weight of 507.47 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 54233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).