pyren-1-ylmethyl 2-methylprop-2-enoate

C21H16O2 — CID 3733478

IUPACpyren-1-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O2/c1-13(2)21(22)23-12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3
InChIKeyBUQDPCFXOBQDLX-UHFFFAOYSA-N
MW300.36 g/mol
LogP5.20
Rot. Bonds3

About pyren-1-ylmethyl 2-methylprop-2-enoate

pyren-1-ylmethyl 2-methylprop-2-enoate (PubChem CID 3733478) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is pyren-1-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namepyren-1-ylmethyl 2-methylprop-2-enoate
PubChem CID3733478
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Namepyren-1-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O2/c1-13(2)21(22)23-12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3
InChIKeyBUQDPCFXOBQDLX-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl 2-naphthoate
CID 76363
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
4-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 14376458
Nigerapyrone B
CID 53483952
nigerapyrone A
CID 53493727
Naphthalene-1-carbonyl naphthalene-1-carboxylate
CID 350399
Methyl 9-anthracenecarboxylate
CID 98905
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of pyren-1-ylmethyl 2-methylprop-2-enoate (CID 3733478) is pyren-1-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for pyren-1-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for pyren-1-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl 2-methylprop-2-enoate?
The InChIKey is BUQDPCFXOBQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-13(2)21(22)23-12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3.
What are the key properties of pyren-1-ylmethyl 2-methylprop-2-enoate?
pyren-1-ylmethyl 2-methylprop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 3733478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).