4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid

C16H10Cl2N2O5 — CID 22734135

IUPAC4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(=O)O)oc12
InChIInChI=1S/C16H10Cl2N2O5/c1-24-11-3-2-7(8-4-12(16(22)23)25-14(8)11)15(21)20-13-9(17)5-19-6-10(13)18/h2-6H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJJFBEGVKIVBBHB-UHFFFAOYSA-N
MW381.17 g/mol
LogP4.09
Rot. Bonds4

About 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid

4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid (PubChem CID 22734135) has the molecular formula C16H10Cl2N2O5 and a molecular weight of 381.17 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid
PubChem CID22734135
Molecular FormulaC16H10Cl2N2O5
Molecular Weight381.17 g/mol
Exact Mass380.00
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(=O)O)oc12
InChIInChI=1S/C16H10Cl2N2O5/c1-24-11-3-2-7(8-4-12(16(22)23)25-14(8)11)15(21)20-13-9(17)5-19-6-10(13)18/h2-6H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJJFBEGVKIVBBHB-UHFFFAOYSA-N
XLogP4.09
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid (CID 22734135) is 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid is COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(=O)O)oc12.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid?
The InChIKey is JJFBEGVKIVBBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O5/c1-24-11-3-2-7(8-4-12(16(22)23)25-14(8)11)15(21)20-13-9(17)5-19-6-10(13)18/h2-6H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid?
4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid has a molecular weight of 381.17 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-7-methoxy-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 22734135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).