(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone

C29H31BrO2 — CID 54401761

IUPAC(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)[C@H]1O[C@@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H31BrO2/c30-25-20-18-24(19-21-25)27(31)29-28(32-29)26-17-11-10-16-23(26)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-21,28-29H,1-4,6,9,12,15H2/t28-,29-/m1/s1
InChIKeyVNXHHISFJRFALG-FQLXRVMXSA-N
MW491.47 g/mol
LogP7.90
Rot. Bonds12

About (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone

(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone (PubChem CID 54401761) has the molecular formula C29H31BrO2 and a molecular weight of 491.47 g/mol. Its IUPAC name is (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
PubChem CID54401761
Molecular FormulaC29H31BrO2
Molecular Weight491.47 g/mol
Exact Mass490.15
IUPAC Name(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)[C@H]1O[C@@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H31BrO2/c30-25-20-18-24(19-21-25)27(31)29-28(32-29)26-17-11-10-16-23(26)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-21,28-29H,1-4,6,9,12,15H2/t28-,29-/m1/s1
InChIKeyVNXHHISFJRFALG-FQLXRVMXSA-N
XLogP7.90
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 85305924
(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54233659
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54222053
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde
CID 173359680
2-(12-phenyldodecyl)phenol
CID 70505621
1-bromo-2-[5-(4-bromophenyl)pentyl]benzene
CID 173152219
2-phenyl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxamide
CID 88612734
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone (CID 54401761) is (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone is O=C(c1ccc(Br)cc1)[C@H]1O[C@@H]1c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
The InChIKey is VNXHHISFJRFALG-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H31BrO2/c30-25-20-18-24(19-21-25)27(31)29-28(32-29)26-17-11-10-16-23(26)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-21,28-29H,1-4,6,9,12,15H2/t28-,29-/m1/s1.
What are the key properties of (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone has a molecular weight of 491.47 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone is sourced from PubChem (CID 54401761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).