2-perylen-1-ylacetic acid

C22H14O2 — CID 161167078

IUPAC2-perylen-1-ylacetic acid
SMILESO=C(O)Cc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C22H14O2/c23-19(24)12-15-11-10-14-6-2-8-17-16-7-1-4-13-5-3-9-18(20(13)16)22(15)21(14)17/h1-11H,12H2,(H,23,24)
InChIKeyUQRKUUXZOCXHSP-UHFFFAOYSA-N
MW310.35 g/mol
LogP5.36
Rot. Bonds2

About 2-perylen-1-ylacetic acid

2-perylen-1-ylacetic acid (PubChem CID 161167078) has the molecular formula C22H14O2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-perylen-1-ylacetic acid.

Molecular Properties

Compound Name2-perylen-1-ylacetic acid
PubChem CID161167078
Molecular FormulaC22H14O2
Molecular Weight310.35 g/mol
Exact Mass310.10
IUPAC Name2-perylen-1-ylacetic acid
SMILESO=C(O)Cc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C22H14O2/c23-19(24)12-15-11-10-14-6-2-8-17-16-7-1-4-13-5-3-9-18(20(13)16)22(15)21(14)17/h1-11H,12H2,(H,23,24)
InChIKeyUQRKUUXZOCXHSP-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylidene-5-perylen-1-ylpentanoic acid
CID 21072195
2-perylen-1-ylacetaldehyde
CID 152750070
4-oxo-4-perylen-1-ylbutanoic acid
CID 86645554
acetic acid;perylene
CID 175230474
carbamic acid;perylene
CID 22363514
1-(2,2-dimethoxypropyl)perylene
CID 10546066
4-pyren-1-ylbutanoic acid
CID 158173508
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
phenyl 2-perylen-3-ylacetate
CID 170943266
13-perylen-3-yltridecanoic acid
CID 71347967
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530

Frequently Asked Questions

What is the IUPAC name of 2-perylen-1-ylacetic acid?
The IUPAC name of 2-perylen-1-ylacetic acid (CID 161167078) is 2-perylen-1-ylacetic acid.
What is the SMILES notation for 2-perylen-1-ylacetic acid?
The canonical SMILES for 2-perylen-1-ylacetic acid is O=C(O)Cc1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of 2-perylen-1-ylacetic acid?
The InChIKey is UQRKUUXZOCXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O2/c23-19(24)12-15-11-10-14-6-2-8-17-16-7-1-4-13-5-3-9-18(20(13)16)22(15)21(14)17/h1-11H,12H2,(H,23,24).
What are the key properties of 2-perylen-1-ylacetic acid?
2-perylen-1-ylacetic acid has a molecular weight of 310.35 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-perylen-1-ylacetic acid is sourced from PubChem (CID 161167078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).