5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid

C22H22Cl2N2O3 — CID 67201288

IUPAC5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(N2CCCN(Cc3c(Cl)cccc3Cl)CC2)ccc2oc(C(=O)O)cc12
InChIInChI=1S/C22H22Cl2N2O3/c1-14-15-12-21(22(27)28)29-20(15)7-6-19(14)26-9-3-8-25(10-11-26)13-16-17(23)4-2-5-18(16)24/h2,4-7,12H,3,8-11,13H2,1H3,(H,27,28)
InChIKeyHZLSTYFGILYBLR-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.46
Rot. Bonds4

About 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid

5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 67201288) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid
PubChem CID67201288
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(N2CCCN(Cc3c(Cl)cccc3Cl)CC2)ccc2oc(C(=O)O)cc12
InChIInChI=1S/C22H22Cl2N2O3/c1-14-15-12-21(22(27)28)29-20(15)7-6-19(14)26-9-3-8-25(10-11-26)13-16-17(23)4-2-5-18(16)24/h2,4-7,12H,3,8-11,13H2,1H3,(H,27,28)
InChIKeyHZLSTYFGILYBLR-UHFFFAOYSA-N
XLogP5.46
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid (CID 67201288) is 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid is Cc1c(N2CCCN(Cc3c(Cl)cccc3Cl)CC2)ccc2oc(C(=O)O)cc12.
What is the InChIKey of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is HZLSTYFGILYBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-14-15-12-21(22(27)28)29-20(15)7-6-19(14)26-9-3-8-25(10-11-26)13-16-17(23)4-2-5-18(16)24/h2,4-7,12H,3,8-11,13H2,1H3,(H,27,28).
What are the key properties of 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 433.34 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 67201288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).