(2,5-dioxocyclopentyl) 2-pyren-1-ylacetate

C23H16O4 — CID 144743584

IUPAC(2,5-dioxocyclopentyl) 2-pyren-1-ylacetate
SMILESO=C(Cc1ccc2ccc3cccc4ccc1c2c34)OC1C(=O)CCC1=O
InChIInChI=1S/C23H16O4/c24-18-10-11-19(25)23(18)27-20(26)12-16-7-6-15-5-4-13-2-1-3-14-8-9-17(16)22(15)21(13)14/h1-9,23H,10-12H2
InChIKeyCZZXGDGBGJHPKV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.97
Rot. Bonds3

About (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate

(2,5-dioxocyclopentyl) 2-pyren-1-ylacetate (PubChem CID 144743584) has the molecular formula C23H16O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) 2-pyren-1-ylacetate
PubChem CID144743584
Molecular FormulaC23H16O4
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name(2,5-dioxocyclopentyl) 2-pyren-1-ylacetate
SMILESO=C(Cc1ccc2ccc3cccc4ccc1c2c34)OC1C(=O)CCC1=O
InChIInChI=1S/C23H16O4/c24-18-10-11-19(25)23(18)27-20(26)12-16-7-6-15-5-4-13-2-1-3-14-8-9-17(16)22(15)21(13)14/h1-9,23H,10-12H2
InChIKeyCZZXGDGBGJHPKV-UHFFFAOYSA-N
XLogP3.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate
CID 122378859
pyren-1-ylmethyl propanoate
CID 101198857
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
4-pyren-1-ylbutanoic acid
CID 158173508
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate
CID 54754546
N-propyl-2-pyren-1-ylacetamide
CID 139212800
phenyl 2-perylen-3-ylacetate
CID 170943266
2-[methyl(pyren-1-ylmethyl)amino]acetic acid
CID 86074148
pyren-1-ylmethyl dihydrogen phosphate
CID 87084266

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate?
The IUPAC name of (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate (CID 144743584) is (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate.
What is the SMILES notation for (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate?
The canonical SMILES for (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate is O=C(Cc1ccc2ccc3cccc4ccc1c2c34)OC1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate?
The InChIKey is CZZXGDGBGJHPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4/c24-18-10-11-19(25)23(18)27-20(26)12-16-7-6-15-5-4-13-2-1-3-14-8-9-17(16)22(15)21(13)14/h1-9,23H,10-12H2.
What are the key properties of (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate?
(2,5-dioxocyclopentyl) 2-pyren-1-ylacetate has a molecular weight of 356.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) 2-pyren-1-ylacetate is sourced from PubChem (CID 144743584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).