4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H38N2O7S — CID 71586393

IUPAC4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O
InChIInChI=1S/C31H38N2O7S/c1-20(24-8-10-26-25(16-24)11-13-39-26)32(17-21-3-6-23(7-4-21)30(35)36)18-22-5-9-27(28(15-22)38-2)40-14-12-33-29(34)19-41-31(33)37/h5,8-10,15-16,20-21,23H,3-4,6-7,11-14,17-19H2,1-2H3,(H,35,36)
InChIKeyJLYOAGJCEBSHQD-UHFFFAOYSA-N
MW582.72 g/mol
LogP5.16
Rot. Bonds12

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586393) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71586393
Molecular FormulaC31H38N2O7S
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O
InChIInChI=1S/C31H38N2O7S/c1-20(24-8-10-26-25(16-24)11-13-39-26)32(17-21-3-6-23(7-4-21)30(35)36)18-22-5-9-27(28(15-22)38-2)40-14-12-33-29(34)19-41-31(33)37/h5,8-10,15-16,20-21,23H,3-4,6-7,11-14,17-19H2,1-2H3,(H,35,36)
InChIKeyJLYOAGJCEBSHQD-UHFFFAOYSA-N
XLogP5.16
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586393) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O.
What is the InChIKey of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JLYOAGJCEBSHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-20(24-8-10-26-25(16-24)11-13-39-26)32(17-21-3-6-23(7-4-21)30(35)36)18-22-5-9-27(28(15-22)38-2)40-14-12-33-29(34)19-41-31(33)37/h5,8-10,15-16,20-21,23H,3-4,6-7,11-14,17-19H2,1-2H3,(H,35,36).
What are the key properties of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 582.72 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).