diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate

C21H22ClNO5 — CID 102344617

IUPACdiethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1Nc1ccc(C)cc1
InChIInChI=1S/C21H22ClNO5/c1-4-26-19(24)21(20(25)27-5-2)18(23-15-9-6-13(3)7-10-15)16-12-14(22)8-11-17(16)28-21/h6-12,18,23H,4-5H2,1-3H3
InChIKeyVRTUKEIPQNUPTD-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.06
Rot. Bonds6

About diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate

diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 102344617) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID102344617
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Namediethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1Nc1ccc(C)cc1
InChIInChI=1S/C21H22ClNO5/c1-4-26-19(24)21(20(25)27-5-2)18(23-15-9-6-13(3)7-10-15)16-12-14(22)8-11-17(16)28-21/h6-12,18,23H,4-5H2,1-3H3
InChIKeyVRTUKEIPQNUPTD-UHFFFAOYSA-N
XLogP4.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344620
diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
CID 53495592
diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
CID 53495731
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 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
4-chloro-N-(4-chlorophenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 53489522
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
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
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
CID 162644459

Frequently Asked Questions

What is the IUPAC name of diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate (CID 102344617) is diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1Nc1ccc(C)cc1.
What is the InChIKey of diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is VRTUKEIPQNUPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-4-26-19(24)21(20(25)27-5-2)18(23-15-9-6-13(3)7-10-15)16-12-14(22)8-11-17(16)28-21/h6-12,18,23H,4-5H2,1-3H3.
What are the key properties of diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 403.86 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 102344617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).