diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate

C24H22ClNO5 — CID 102344620

IUPACdiethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1Nc1cccc2ccccc12
InChIInChI=1S/C24H22ClNO5/c1-3-29-22(27)24(23(28)30-4-2)21(18-14-16(25)12-13-20(18)31-24)26-19-11-7-9-15-8-5-6-10-17(15)19/h5-14,21,26H,3-4H2,1-2H3
InChIKeyQDLQDLYSACAIPP-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.90
Rot. Bonds6

About diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate

diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 102344620) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID102344620
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Namediethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1Nc1cccc2ccccc12
InChIInChI=1S/C24H22ClNO5/c1-3-29-22(27)24(23(28)30-4-2)21(18-14-16(25)12-13-20(18)31-24)26-19-11-7-9-15-8-5-6-10-17(15)19/h5-14,21,26H,3-4H2,1-2H3
InChIKeyQDLQDLYSACAIPP-UHFFFAOYSA-N
XLogP4.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.90
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-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344617
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
ethyl 2-(naphthalen-1-ylcarbamoyl)oxirane-2-carboxylate
CID 54519330
diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate
CID 102344616
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 (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 177460373
ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
CID 134954463
ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 70575337
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
2,5-dichloro-N-naphthalen-1-ylbenzamide
CID 2166526

Frequently Asked Questions

What is the IUPAC name of diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate (CID 102344620) is diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1Nc1cccc2ccccc12.
What is the InChIKey of diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is QDLQDLYSACAIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-3-29-22(27)24(23(28)30-4-2)21(18-14-16(25)12-13-20(18)31-24)26-19-11-7-9-15-8-5-6-10-17(15)19/h5-14,21,26H,3-4H2,1-2H3.
What are the key properties of diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.90, 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-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 102344620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).