ethyl chrysene-1-carboxylate

C21H16O2 — CID 86251232

IUPACethyl chrysene-1-carboxylate
SMILESCCOC(=O)c1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C21H16O2/c1-2-23-21(22)20-9-5-8-16-18-11-10-14-6-3-4-7-15(14)17(18)12-13-19(16)20/h3-13H,2H2,1H3
InChIKeyNNPUKXNLWMHGLF-UHFFFAOYSA-N
MW300.36 g/mol
LogP5.32
Rot. Bonds2

About ethyl chrysene-1-carboxylate

ethyl chrysene-1-carboxylate (PubChem CID 86251232) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl chrysene-1-carboxylate.

Molecular Properties

Compound Nameethyl chrysene-1-carboxylate
PubChem CID86251232
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Nameethyl chrysene-1-carboxylate
SMILESCCOC(=O)c1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C21H16O2/c1-2-23-21(22)20-9-5-8-16-18-11-10-14-6-3-4-7-15(14)17(18)12-13-19(16)20/h3-13H,2H2,1H3
InChIKeyNNPUKXNLWMHGLF-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
ethyl 2-pyren-1-ylbenzoate
CID 58219965
ethyl acetate;phenanthrene
CID 160726264
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
ethyl 5-[2-(naphthalene-1-carbonylamino)ethyl]naphthalene-1-carboxylate
CID 123438234
ethyl dibenzoselenophene-1-carboxylate
CID 86218892
N,N-dimethylchrysene-1-carboxamide
CID 140682617
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
ethyl 1-hydroxyphenanthrene-3-carboxylate
CID 101488924
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494

Frequently Asked Questions

What is the IUPAC name of ethyl chrysene-1-carboxylate?
The IUPAC name of ethyl chrysene-1-carboxylate (CID 86251232) is ethyl chrysene-1-carboxylate.
What is the SMILES notation for ethyl chrysene-1-carboxylate?
The canonical SMILES for ethyl chrysene-1-carboxylate is CCOC(=O)c1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of ethyl chrysene-1-carboxylate?
The InChIKey is NNPUKXNLWMHGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-2-23-21(22)20-9-5-8-16-18-11-10-14-6-3-4-7-15(14)17(18)12-13-19(16)20/h3-13H,2H2,1H3.
What are the key properties of ethyl chrysene-1-carboxylate?
ethyl chrysene-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl chrysene-1-carboxylate is sourced from PubChem (CID 86251232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).