2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane

C28H22O4 — CID 118605943

IUPAC2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane
SMILESC(#Cc1ccc(-c2ccc(C3CO3)cc2)c(C2CO2)c1C1CO1)c1ccc(C2CO2)cc1
InChIInChI=1S/C28H22O4/c1-4-19(23-13-29-23)5-2-17(1)3-6-21-11-12-22(18-7-9-20(10-8-18)24-14-30-24)28(26-16-32-26)27(21)25-15-31-25/h1-2,4-5,7-12,23-26H,13-16H2
InChIKeyOVKUUERTNJFPFU-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane

2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane (PubChem CID 118605943) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane
PubChem CID118605943
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane
SMILESC(#Cc1ccc(-c2ccc(C3CO3)cc2)c(C2CO2)c1C1CO1)c1ccc(C2CO2)cc1
InChIInChI=1S/C28H22O4/c1-4-19(23-13-29-23)5-2-17(1)3-6-21-11-12-22(18-7-9-20(10-8-18)24-14-30-24)28(26-16-32-26)27(21)25-15-31-25/h1-2,4-5,7-12,23-26H,13-16H2
InChIKeyOVKUUERTNJFPFU-UHFFFAOYSA-N
XLogP5.04
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane with MolForge

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Related Compounds

(2S)-2-[4-[(2S)-oxiran-2-yl]phenyl]oxirane
CID 91864912
2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997577
2-phenyloxirane
CID 7276
ethane;2-phenyloxirane
CID 54171856
2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol
CID 22897703
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70419836
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane
CID 130210947
1-(4-ethylphenyl)-4-[2-(4-ethylphenyl)ethynyl]-2,3-difluorobenzene
CID 67865174
2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane
CID 146305547
(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
CID 101402309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane?
The IUPAC name of 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane (CID 118605943) is 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane?
The canonical SMILES for 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane is C(#Cc1ccc(-c2ccc(C3CO3)cc2)c(C2CO2)c1C1CO1)c1ccc(C2CO2)cc1.
What is the InChIKey of 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane?
The InChIKey is OVKUUERTNJFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-4-19(23-13-29-23)5-2-17(1)3-6-21-11-12-22(18-7-9-20(10-8-18)24-14-30-24)28(26-16-32-26)27(21)25-15-31-25/h1-2,4-5,7-12,23-26H,13-16H2.
What are the key properties of 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane?
2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane has a molecular weight of 422.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-bis(oxiran-2-yl)-4-[2-[4-(oxiran-2-yl)phenyl]ethynyl]phenyl]phenyl]oxirane is sourced from PubChem (CID 118605943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).