methyl 8-methoxychrysene-5-carboxylate

C21H16O3 — CID 13202075

IUPACmethyl 8-methoxychrysene-5-carboxylate
SMILESCOC(=O)c1cc2cc(OC)ccc2c2ccc3ccccc3c12
InChIInChI=1S/C21H16O3/c1-23-15-8-10-16-14(11-15)12-19(21(22)24-2)20-17-6-4-3-5-13(17)7-9-18(16)20/h3-12H,1-2H3
InChIKeyLAFXNCZTULDEDI-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.94
Rot. Bonds2

About methyl 8-methoxychrysene-5-carboxylate

methyl 8-methoxychrysene-5-carboxylate (PubChem CID 13202075) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 8-methoxychrysene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxychrysene-5-carboxylate
PubChem CID13202075
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Namemethyl 8-methoxychrysene-5-carboxylate
SMILESCOC(=O)c1cc2cc(OC)ccc2c2ccc3ccccc3c12
InChIInChI=1S/C21H16O3/c1-23-15-8-10-16-14(11-15)12-19(21(22)24-2)20-17-6-4-3-5-13(17)7-9-18(16)20/h3-12H,1-2H3
InChIKeyLAFXNCZTULDEDI-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxychrysene-5-carboxylate?
The IUPAC name of methyl 8-methoxychrysene-5-carboxylate (CID 13202075) is methyl 8-methoxychrysene-5-carboxylate.
What is the SMILES notation for methyl 8-methoxychrysene-5-carboxylate?
The canonical SMILES for methyl 8-methoxychrysene-5-carboxylate is COC(=O)c1cc2cc(OC)ccc2c2ccc3ccccc3c12.
What is the InChIKey of methyl 8-methoxychrysene-5-carboxylate?
The InChIKey is LAFXNCZTULDEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-23-15-8-10-16-14(11-15)12-19(21(22)24-2)20-17-6-4-3-5-13(17)7-9-18(16)20/h3-12H,1-2H3.
What are the key properties of methyl 8-methoxychrysene-5-carboxylate?
methyl 8-methoxychrysene-5-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxychrysene-5-carboxylate is sourced from PubChem (CID 13202075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).