ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate

C22H23ClO4 — CID 90240688

IUPACethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Oc3ccc(Cl)cc3)cc2)CCC(C)C1=O
InChIInChI=1S/C22H23ClO4/c1-3-26-21(25)22(13-12-15(2)20(22)24)14-16-4-8-18(9-5-16)27-19-10-6-17(23)7-11-19/h4-11,15H,3,12-14H2,1-2H3
InChIKeySXFBBRPQCNHJSH-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.22
Rot. Bonds6

About ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate

ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate (PubChem CID 90240688) has the molecular formula C22H23ClO4 and a molecular weight of 386.88 g/mol. Its IUPAC name is ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate
PubChem CID90240688
Molecular FormulaC22H23ClO4
Molecular Weight386.88 g/mol
Exact Mass386.13
IUPAC Nameethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Oc3ccc(Cl)cc3)cc2)CCC(C)C1=O
InChIInChI=1S/C22H23ClO4/c1-3-26-21(25)22(13-12-15(2)20(22)24)14-16-4-8-18(9-5-16)27-19-10-6-17(23)7-11-19/h4-11,15H,3,12-14H2,1-2H3
InChIKeySXFBBRPQCNHJSH-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate (CID 90240688) is ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(Cc2ccc(Oc3ccc(Cl)cc3)cc2)CCC(C)C1=O.
What is the InChIKey of ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is SXFBBRPQCNHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO4/c1-3-26-21(25)22(13-12-15(2)20(22)24)14-16-4-8-18(9-5-16)27-19-10-6-17(23)7-11-19/h4-11,15H,3,12-14H2,1-2H3.
What are the key properties of ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 90240688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).