methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate

C18H16O3 — CID 70638219

IUPACmethyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate
SMILESCOC(=O)C(C)c1cc(-c2ccccc2)c2cccoc1-2
InChIInChI=1S/C18H16O3/c1-12(18(19)20-2)15-11-16(13-7-4-3-5-8-13)14-9-6-10-21-17(14)15/h3-12H,1-2H3
InChIKeyCVLMZSKTPIARIF-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.33
Rot. Bonds3

About methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate

methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate (PubChem CID 70638219) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate
PubChem CID70638219
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate
SMILESCOC(=O)C(C)c1cc(-c2ccccc2)c2cccoc1-2
InChIInChI=1S/C18H16O3/c1-12(18(19)20-2)15-11-16(13-7-4-3-5-8-13)14-9-6-10-21-17(14)15/h3-12H,1-2H3
InChIKeyCVLMZSKTPIARIF-UHFFFAOYSA-N
XLogP4.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate?
The IUPAC name of methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate (CID 70638219) is methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate.
What is the SMILES notation for methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate?
The canonical SMILES for methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate is COC(=O)C(C)c1cc(-c2ccccc2)c2cccoc1-2.
What is the InChIKey of methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate?
The InChIKey is CVLMZSKTPIARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12(18(19)20-2)15-11-16(13-7-4-3-5-8-13)14-9-6-10-21-17(14)15/h3-12H,1-2H3.
What are the key properties of methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate?
methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate has a molecular weight of 280.32 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-phenylcyclopenta[b]pyran-7-yl)propanoate is sourced from PubChem (CID 70638219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).