ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate

C21H16Cl2O4 — CID 71528555

IUPACethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
SMILESCCOC(=O)C1=CC[C@H](c2ccc(Cl)cc2Cl)[C@@]12C(=O)Oc1ccccc12
InChIInChI=1S/C21H16Cl2O4/c1-2-26-19(24)16-10-9-14(13-8-7-12(22)11-17(13)23)21(16)15-5-3-4-6-18(15)27-20(21)25/h3-8,10-11,14H,2,9H2,1H3/t14-,21+/m1/s1
InChIKeyKGQFNFHYPXRTDK-SZNDQCEHSA-N
MW403.26 g/mol
LogP4.83
Rot. Bonds3

About ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate

ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate (PubChem CID 71528555) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
PubChem CID71528555
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Nameethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
SMILESCCOC(=O)C1=CC[C@H](c2ccc(Cl)cc2Cl)[C@@]12C(=O)Oc1ccccc12
InChIInChI=1S/C21H16Cl2O4/c1-2-26-19(24)16-10-9-14(13-8-7-12(22)11-17(13)23)21(16)15-5-3-4-6-18(15)27-20(21)25/h3-8,10-11,14H,2,9H2,1H3/t14-,21+/m1/s1
InChIKeyKGQFNFHYPXRTDK-SZNDQCEHSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564057
trans-(1R,2S)-1-amino-2-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 95002471
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate
CID 102440856
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate
CID 1254596
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate
CID 70676101
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
The IUPAC name of ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate (CID 71528555) is ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate.
What is the SMILES notation for ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
The canonical SMILES for ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate is CCOC(=O)C1=CC[C@H](c2ccc(Cl)cc2Cl)[C@@]12C(=O)Oc1ccccc12.
What is the InChIKey of ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
The InChIKey is KGQFNFHYPXRTDK-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c1-2-26-19(24)16-10-9-14(13-8-7-12(22)11-17(13)23)21(16)15-5-3-4-6-18(15)27-20(21)25/h3-8,10-11,14H,2,9H2,1H3/t14-,21+/m1/s1.
What are the key properties of ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate?
ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate is sourced from PubChem (CID 71528555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).