2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane

C34H28O4 — CID 172796881

IUPAC2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane
SMILESc1cc2c3c(c1)ccc1cccc(c13)C(c1ccc(OCC3CO3)cc1)(c1ccc(OCC3CO3)cc1)C2
InChIInChI=1S/C34H28O4/c1-3-22-7-8-23-4-2-6-31-33(23)32(22)24(5-1)17-34(31,25-9-13-27(14-10-25)35-18-29-20-37-29)26-11-15-28(16-12-26)36-19-30-21-38-30/h1-16,29-30H,17-21H2
InChIKeyQIBRBBCNFQZLSB-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.44
Rot. Bonds8

About 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane

2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane (PubChem CID 172796881) has the molecular formula C34H28O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane
PubChem CID172796881
Molecular FormulaC34H28O4
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane
SMILESc1cc2c3c(c1)ccc1cccc(c13)C(c1ccc(OCC3CO3)cc1)(c1ccc(OCC3CO3)cc1)C2
InChIInChI=1S/C34H28O4/c1-3-22-7-8-23-4-2-6-31-33(23)32(22)24(5-1)17-34(31,25-9-13-27(14-10-25)35-18-29-20-37-29)26-11-15-28(16-12-26)36-19-30-21-38-30/h1-16,29-30H,17-21H2
InChIKeyQIBRBBCNFQZLSB-UHFFFAOYSA-N
XLogP6.44
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[9,18,18,27,27-pentakis[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenyl]naphthalen-2-yl]oxymethyl]oxirane
CID 89491365
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate
CID 59324349
2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane
CID 140948259
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol
CID 59148719
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[[4-[9-[4-(cyclopropylmethoxy)phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 88858743
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane
CID 141273927
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane (CID 172796881) is 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane is c1cc2c3c(c1)ccc1cccc(c13)C(c1ccc(OCC3CO3)cc1)(c1ccc(OCC3CO3)cc1)C2.
What is the InChIKey of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane?
The InChIKey is QIBRBBCNFQZLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O4/c1-3-22-7-8-23-4-2-6-31-33(23)32(22)24(5-1)17-34(31,25-9-13-27(14-10-25)35-18-29-20-37-29)26-11-15-28(16-12-26)36-19-30-21-38-30/h1-16,29-30H,17-21H2.
What are the key properties of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane?
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane has a molecular weight of 500.59 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 172796881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).