ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate

C22H16Cl2N2O5 — CID 10411865

IUPACethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate
SMILESCCOC(=O)COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1oc1ccccc12
InChIInChI=1S/C22H16Cl2N2O5/c1-2-29-18(27)11-30-17-8-7-13(19-12-5-3-4-6-16(12)31-21(17)19)22(28)26-20-14(23)9-25-10-15(20)24/h3-10H,2,11H2,1H3,(H,25,26,28)
InChIKeyKCUDXHWRLNWGNE-UHFFFAOYSA-N
MW459.29 g/mol
LogP5.48
Rot. Bonds6

About ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate

ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate (PubChem CID 10411865) has the molecular formula C22H16Cl2N2O5 and a molecular weight of 459.29 g/mol. Its IUPAC name is ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate
PubChem CID10411865
Molecular FormulaC22H16Cl2N2O5
Molecular Weight459.29 g/mol
Exact Mass458.04
IUPAC Nameethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate
SMILESCCOC(=O)COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1oc1ccccc12
InChIInChI=1S/C22H16Cl2N2O5/c1-2-29-18(27)11-30-17-8-7-13(19-12-5-3-4-6-16(12)31-21(17)19)22(28)26-20-14(23)9-25-10-15(20)24/h3-10H,2,11H2,1H3,(H,25,26,28)
InChIKeyKCUDXHWRLNWGNE-UHFFFAOYSA-N
XLogP5.48
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate (CID 10411865) is ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate is CCOC(=O)COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1oc1ccccc12.
What is the InChIKey of ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate?
The InChIKey is KCUDXHWRLNWGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O5/c1-2-29-18(27)11-30-17-8-7-13(19-12-5-3-4-6-16(12)31-21(17)19)22(28)26-20-14(23)9-25-10-15(20)24/h3-10H,2,11H2,1H3,(H,25,26,28).
What are the key properties of ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate?
ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate has a molecular weight of 459.29 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3,5-dichloro-4-pyridinyl)carbamoyl]dibenzofuran-4-yl]oxyacetate is sourced from PubChem (CID 10411865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).