2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone

C53H34O4 — CID 102081489

IUPAC2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone
SMILESO=C(COc1ccccc1Cc1ccccc1OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C53H34O4/c54-46(38-25-23-35-22-21-33-11-5-12-34-24-26-44(38)52(35)50(33)34)30-56-48-19-3-1-9-36(48)29-37-10-2-4-20-49(37)57-31-47(55)39-27-28-45-42-16-7-14-32-13-6-15-41(51(32)42)43-18-8-17-40(39)53(43)45/h1-28H,29-31H2
InChIKeyJAZIVESVYUXOAA-UHFFFAOYSA-N
MW734.85 g/mol
LogP12.75
Rot. Bonds10

About 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone

2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone (PubChem CID 102081489) has the molecular formula C53H34O4 and a molecular weight of 734.85 g/mol. Its IUPAC name is 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone
PubChem CID102081489
Molecular FormulaC53H34O4
Molecular Weight734.85 g/mol
Exact Mass734.25
IUPAC Name2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone
SMILESO=C(COc1ccccc1Cc1ccccc1OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C53H34O4/c54-46(38-25-23-35-22-21-33-11-5-12-34-24-26-44(38)52(35)50(33)34)30-56-48-19-3-1-9-36(48)29-37-10-2-4-20-49(37)57-31-47(55)39-27-28-45-42-16-7-14-32-13-6-15-41(51(32)42)43-18-8-17-40(39)53(43)45/h1-28H,29-31H2
InChIKeyJAZIVESVYUXOAA-UHFFFAOYSA-N
XLogP12.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
2-[2-(hydroxymethyl)phenoxy]-1-(2-methylphenyl)ethanone
CID 63654140
pyrene-1-carbonyl bromide
CID 175286492
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
4-oxo-4-perylen-1-ylbutanoic acid
CID 86645554
benzyl pyrene-1-carboxylate
CID 71374749
(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
CID 159155150
1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
CID 3770054
2-perylen-1-ylacetic acid
CID 161167078

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone?
The IUPAC name of 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone (CID 102081489) is 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone.
What is the SMILES notation for 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone?
The canonical SMILES for 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone is O=C(COc1ccccc1Cc1ccccc1OCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone?
The InChIKey is JAZIVESVYUXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34O4/c54-46(38-25-23-35-22-21-33-11-5-12-34-24-26-44(38)52(35)50(33)34)30-56-48-19-3-1-9-36(48)29-37-10-2-4-20-49(37)57-31-47(55)39-27-28-45-42-16-7-14-32-13-6-15-41(51(32)42)43-18-8-17-40(39)53(43)45/h1-28H,29-31H2.
What are the key properties of 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone?
2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone has a molecular weight of 734.85 g/mol, XLogP of 12.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-oxo-2-perylen-3-ylethoxy)phenyl]methyl]phenoxy]-1-pyren-1-ylethanone is sourced from PubChem (CID 102081489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).