ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate

C20H19ClO4 — CID 135054301

IUPACethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccc(C)o1
InChIInChI=1S/C20H19ClO4/c1-3-24-20(23)16-10-9-15(13-5-7-14(21)8-6-13)18(16)19(22)17-11-4-12(2)25-17/h4-8,10-11,15,18H,3,9H2,1-2H3/t15-,18-/m0/s1
InChIKeyJSCAWKGAZFSNHT-YJBOKZPZSA-N
MW358.82 g/mol
LogP4.72
Rot. Bonds5

About ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate

ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate (PubChem CID 135054301) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate
PubChem CID135054301
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Nameethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccc(C)o1
InChIInChI=1S/C20H19ClO4/c1-3-24-20(23)16-10-9-15(13-5-7-14(21)8-6-13)18(16)19(22)17-11-4-12(2)25-17/h4-8,10-11,15,18H,3,9H2,1-2H3/t15-,18-/m0/s1
InChIKeyJSCAWKGAZFSNHT-YJBOKZPZSA-N
XLogP4.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate?
The IUPAC name of ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate (CID 135054301) is ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccc(C)o1.
What is the InChIKey of ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate?
The InChIKey is JSCAWKGAZFSNHT-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-24-20(23)16-10-9-15(13-5-7-14(21)8-6-13)18(16)19(22)17-11-4-12(2)25-17/h4-8,10-11,15,18H,3,9H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate?
ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate has a molecular weight of 358.82 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-(4-chlorophenyl)-5-(5-methylfuran-2-carbonyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 135054301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).