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

C29H31BrO2 — CID 173359680

IUPAC(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde
SMILESO=C[C@]1(c2ccc(Br)cc2)O[C@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H31BrO2/c30-26-20-18-25(19-21-26)29(22-31)28(32-29)27-17-11-10-16-24(27)15-9-4-2-1-3-6-12-23-13-7-5-8-14-23/h5,7-8,10-11,13-14,16-22,28H,1-4,6,9,12,15H2/t28-,29+/m0/s1
InChIKeyFJRNPRGRRNJHIG-URLMMPGGSA-N
MW491.47 g/mol
LogP7.74
Rot. Bonds12

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

(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde (PubChem CID 173359680) has the molecular formula C29H31BrO2 and a molecular weight of 491.47 g/mol. Its IUPAC name is (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde
PubChem CID173359680
Molecular FormulaC29H31BrO2
Molecular Weight491.47 g/mol
Exact Mass490.15
IUPAC Name(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde
SMILESO=C[C@]1(c2ccc(Br)cc2)O[C@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H31BrO2/c30-26-20-18-25(19-21-26)29(22-31)28(32-29)27-17-11-10-16-24(27)15-9-4-2-1-3-6-12-23-13-7-5-8-14-23/h5,7-8,10-11,13-14,16-22,28H,1-4,6,9,12,15H2/t28-,29+/m0/s1
InChIKeyFJRNPRGRRNJHIG-URLMMPGGSA-N
XLogP7.74
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 ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde (CID 173359680) is (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde is O=C[C@]1(c2ccc(Br)cc2)O[C@H]1c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde?
The InChIKey is FJRNPRGRRNJHIG-URLMMPGGSA-N. The full InChI is InChI=1S/C29H31BrO2/c30-26-20-18-25(19-21-26)29(22-31)28(32-29)27-17-11-10-16-24(27)15-9-4-2-1-3-6-12-23-13-7-5-8-14-23/h5,7-8,10-11,13-14,16-22,28H,1-4,6,9,12,15H2/t28-,29+/m0/s1.
What are the key properties of (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde?
(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde has a molecular weight of 491.47 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 173359680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).