phenyl 2-perylen-3-ylacetate

C28H18O2 — CID 170943266

IUPACphenyl 2-perylen-3-ylacetate
SMILESO=C(Cc1ccc2c3cccc4cccc(c5cccc1c52)c43)Oc1ccccc1
InChIInChI=1S/C28H18O2/c29-26(30-20-9-2-1-3-10-20)17-19-15-16-25-23-13-5-8-18-7-4-12-22(27(18)23)24-14-6-11-21(19)28(24)25/h1-16H,17H2
InChIKeyRZADWSPCFLCMKT-UHFFFAOYSA-N
MW386.45 g/mol
LogP6.89
Rot. Bonds3

About phenyl 2-perylen-3-ylacetate

phenyl 2-perylen-3-ylacetate (PubChem CID 170943266) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is phenyl 2-perylen-3-ylacetate.

Molecular Properties

Compound Namephenyl 2-perylen-3-ylacetate
PubChem CID170943266
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Namephenyl 2-perylen-3-ylacetate
SMILESO=C(Cc1ccc2c3cccc4cccc(c5cccc1c52)c43)Oc1ccccc1
InChIInChI=1S/C28H18O2/c29-26(30-20-9-2-1-3-10-20)17-19-15-16-25-23-13-5-8-18-7-4-12-22(27(18)23)24-14-6-11-21(19)28(24)25/h1-16H,17H2
InChIKeyRZADWSPCFLCMKT-UHFFFAOYSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

perylen-3-ylmethanol;perylen-3-ylmethyl benzoate
CID 167668405
2-perylen-1-ylacetic acid
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3-perylen-3-ylpropanamide
CID 149172575
13-perylen-3-yltridecanoic acid
CID 71347967
phenyl 2-phenylacetate;zinc
CID 70522084
acetic acid;perylene
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carbamic acid;perylene
CID 22363514
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
(2-methoxyphenyl) 2-naphthalen-1-ylacetate
CID 836864
(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate
CID 101133326
(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
CID 71374516

Frequently Asked Questions

What is the IUPAC name of phenyl 2-perylen-3-ylacetate?
The IUPAC name of phenyl 2-perylen-3-ylacetate (CID 170943266) is phenyl 2-perylen-3-ylacetate.
What is the SMILES notation for phenyl 2-perylen-3-ylacetate?
The canonical SMILES for phenyl 2-perylen-3-ylacetate is O=C(Cc1ccc2c3cccc4cccc(c5cccc1c52)c43)Oc1ccccc1.
What is the InChIKey of phenyl 2-perylen-3-ylacetate?
The InChIKey is RZADWSPCFLCMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c29-26(30-20-9-2-1-3-10-20)17-19-15-16-25-23-13-5-8-18-7-4-12-22(27(18)23)24-14-6-11-21(19)28(24)25/h1-16H,17H2.
What are the key properties of phenyl 2-perylen-3-ylacetate?
phenyl 2-perylen-3-ylacetate has a molecular weight of 386.45 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-perylen-3-ylacetate is sourced from PubChem (CID 170943266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).