ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate

C18H15BrO3 — CID 70609619

IUPACethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate
SMILESCCOC(=O)Cc1oc(-c2ccc(Br)cc2)cc2cccc1-2
InChIInChI=1S/C18H15BrO3/c1-2-21-18(20)11-17-15-5-3-4-13(15)10-16(22-17)12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3
InChIKeyOTODVHMSPQODHR-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.92
Rot. Bonds4

About ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate

ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate (PubChem CID 70609619) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate
PubChem CID70609619
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Nameethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate
SMILESCCOC(=O)Cc1oc(-c2ccc(Br)cc2)cc2cccc1-2
InChIInChI=1S/C18H15BrO3/c1-2-21-18(20)11-17-15-5-3-4-13(15)10-16(22-17)12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3
InChIKeyOTODVHMSPQODHR-UHFFFAOYSA-N
XLogP4.92
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate (CID 70609619) is ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate is CCOC(=O)Cc1oc(-c2ccc(Br)cc2)cc2cccc1-2.
What is the InChIKey of ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate?
The InChIKey is OTODVHMSPQODHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO3/c1-2-21-18(20)11-17-15-5-3-4-13(15)10-16(22-17)12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate?
ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate has a molecular weight of 359.22 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate is sourced from PubChem (CID 70609619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).