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

C32H40N2O7 — CID 71585300

IUPAC3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCCC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C32H40N2O7/c1-21(24-7-9-27-25(18-24)12-14-40-27)33(19-22-4-3-5-26(16-22)32(37)38)20-23-6-8-28(29(17-23)39-2)41-15-13-34-30(35)10-11-31(34)36/h6-9,17-18,21-22,26H,3-5,10-16,19-20H2,1-2H3,(H,37,38)
InChIKeyVEDDYXXOZKMNNY-UHFFFAOYSA-N
MW564.68 g/mol
LogP4.61
Rot. Bonds12

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

3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71585300) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71585300
Molecular FormulaC32H40N2O7
Molecular Weight564.68 g/mol
Exact Mass564.28
IUPAC Name3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCCC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C32H40N2O7/c1-21(24-7-9-27-25(18-24)12-14-40-27)33(19-22-4-3-5-26(16-22)32(37)38)20-23-6-8-28(29(17-23)39-2)41-15-13-34-30(35)10-11-31(34)36/h6-9,17-18,21-22,26H,3-5,10-16,19-20H2,1-2H3,(H,37,38)
InChIKeyVEDDYXXOZKMNNY-UHFFFAOYSA-N
XLogP4.61
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71585300) is 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCCC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VEDDYXXOZKMNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-21(24-7-9-27-25(18-24)12-14-40-27)33(19-22-4-3-5-26(16-22)32(37)38)20-23-6-8-28(29(17-23)39-2)41-15-13-34-30(35)10-11-31(34)36/h6-9,17-18,21-22,26H,3-5,10-16,19-20H2,1-2H3,(H,37,38).
What are the key properties of 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71585300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).