phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone

C29H32O2 — CID 85305924

IUPACphenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(c1ccccc1)C1OC1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H32O2/c30-27(25-20-11-6-12-21-25)29-28(31-29)26-22-14-13-19-24(26)18-10-4-2-1-3-7-15-23-16-8-5-9-17-23/h5-6,8-9,11-14,16-17,19-22,28-29H,1-4,7,10,15,18H2
InChIKeyZDXJXAXFWOCNDA-UHFFFAOYSA-N
MW412.57 g/mol
LogP7.14
Rot. Bonds12

About phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone

phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone (PubChem CID 85305924) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
PubChem CID85305924
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Namephenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
SMILESO=C(c1ccccc1)C1OC1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H32O2/c30-27(25-20-11-6-12-21-25)29-28(31-29)26-22-14-13-19-24(26)18-10-4-2-1-3-7-15-23-16-8-5-9-17-23/h5-6,8-9,11-14,16-17,19-22,28-29H,1-4,7,10,15,18H2
InChIKeyZDXJXAXFWOCNDA-UHFFFAOYSA-N
XLogP7.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 57.14
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

(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 54401761
(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54233659
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
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
2-(12-phenyldodecyl)phenol
CID 70505621
2-phenyl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxamide
CID 88612734
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone
CID 101476497
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 22879913
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
The IUPAC name of phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone (CID 85305924) is phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone.
What is the SMILES notation for phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
The canonical SMILES for phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone is O=C(c1ccccc1)C1OC1c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
The InChIKey is ZDXJXAXFWOCNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2/c30-27(25-20-11-6-12-21-25)29-28(31-29)26-22-14-13-19-24(26)18-10-4-2-1-3-7-15-23-16-8-5-9-17-23/h5-6,8-9,11-14,16-17,19-22,28-29H,1-4,7,10,15,18H2.
What are the key properties of phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone?
phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone has a molecular weight of 412.57 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone is sourced from PubChem (CID 85305924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).