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

C31H38N2O8 — CID 71586485

IUPAC4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-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)COC1=O
InChIInChI=1S/C31H38N2O8/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)
InChIKeyOJEDZZCXTIFZHQ-UHFFFAOYSA-N
MW566.65 g/mol
LogP4.44
Rot. Bonds12

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-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-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586485) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-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-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71586485
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-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)COC1=O
InChIInChI=1S/C31H38N2O8/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)
InChIKeyOJEDZZCXTIFZHQ-UHFFFAOYSA-N
XLogP4.44
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[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 71586201
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
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586395
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 72549346
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 89610699
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
CID 90014675
3-[Cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 90014688
3-[Butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 90014694
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 90014722
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 90014869
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(2-methoxy-ethyl)-carbamoyl]-methyl}-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10625633
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-(2-phenoxy-ethyl)-pyrrolidine-3-carboxylic acid
CID 10790183

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-oxazolidin-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-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586485) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-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-oxazolidin-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-oxazolidin-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)COC1=O.
What is the InChIKey of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OJEDZZCXTIFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O8/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-oxazolidin-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-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 566.65 g/mol, XLogP of 4.44, 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-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).