diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate

C22H21ClO6 — CID 53495592

IUPACdiethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1CC(=O)c1ccccc1
InChIInChI=1S/C22H21ClO6/c1-3-27-20(25)22(21(26)28-4-2)17(13-18(24)14-8-6-5-7-9-14)16-12-15(23)10-11-19(16)29-22/h5-12,17H,3-4,13H2,1-2H3
InChIKeyMQNDJPFQKFRPSG-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.95
Rot. Bonds7

About diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate

diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 53495592) has the molecular formula C22H21ClO6 and a molecular weight of 416.86 g/mol. Its IUPAC name is diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID53495592
Molecular FormulaC22H21ClO6
Molecular Weight416.86 g/mol
Exact Mass416.10
IUPAC Namediethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1CC(=O)c1ccccc1
InChIInChI=1S/C22H21ClO6/c1-3-27-20(25)22(21(26)28-4-2)17(13-18(24)14-8-6-5-7-9-14)16-12-15(23)10-11-19(16)29-22/h5-12,17H,3-4,13H2,1-2H3
InChIKeyMQNDJPFQKFRPSG-UHFFFAOYSA-N
XLogP3.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
CID 53495731
diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
CID 53495458
diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344620
diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344617
diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
CID 53495456
ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 70575337
1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
CID 53496008
diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate
CID 102344616
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
2-[(2S,3R)-2-acetyl-6-chloro-2-phenyl-1,3-dihydroindol-3-yl]-1-phenylethanone
CID 138978399
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (1R,9S,13R)-4-chloro-10-(3-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98148702

Frequently Asked Questions

What is the IUPAC name of diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate (CID 53495592) is diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1CC(=O)c1ccccc1.
What is the InChIKey of diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is MQNDJPFQKFRPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO6/c1-3-27-20(25)22(21(26)28-4-2)17(13-18(24)14-8-6-5-7-9-14)16-12-15(23)10-11-19(16)29-22/h5-12,17H,3-4,13H2,1-2H3.
What are the key properties of diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 416.86 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 53495592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).