2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate

C29H35NO10 — CID 70347186

IUPAC2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate
SMILESCOCCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)c1c(OCC(=O)OC(C)(C)C)cccc1O2
InChIInChI=1S/C29H35NO10/c1-28(2,3)39-23(31)16-30-19-15-18(27(34)36-14-13-35-7)11-12-20(19)38-22-10-8-9-21(25(22)26(30)33)37-17-24(32)40-29(4,5)6/h8-12,15H,13-14,16-17H2,1-7H3
InChIKeyHUSLVGBGLZYSGY-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.30
Rot. Bonds9

About 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate

2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate (PubChem CID 70347186) has the molecular formula C29H35NO10 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate
PubChem CID70347186
Molecular FormulaC29H35NO10
Molecular Weight557.60 g/mol
Exact Mass557.23
IUPAC Name2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate
SMILESCOCCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)c1c(OCC(=O)OC(C)(C)C)cccc1O2
InChIInChI=1S/C29H35NO10/c1-28(2,3)39-23(31)16-30-19-15-18(27(34)36-14-13-35-7)11-12-20(19)38-22-10-8-9-21(25(22)26(30)33)37-17-24(32)40-29(4,5)6/h8-12,15H,13-14,16-17H2,1-7H3
InChIKeyHUSLVGBGLZYSGY-UHFFFAOYSA-N
XLogP4.30
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate with MolForge

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2370498
[2-(N-cyclohexylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8295963
Methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate
CID 1211606
N-{4-[(4-Fluorophenyl)methyl]-2-methyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-YL}-2,4-dimethoxybenzamide
CID 45961819
N-[3-(4-Acetyl-3-hydroxy-phenoxymethyl)-phenyl]-oxalamic acid methyl ester
CID 13477610
N-{4-[(2,4-Dimethoxyphenyl)methyl]-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-YL}-2-methoxybenzamide
CID 45962211
2-[5-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-7-yl]oxyacetic acid
CID 140046698
N-(5-isopentyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-7-yl)-2,4-dimethoxybenzamide
CID 40887851
N-{6,9-dimethyl-10-oxo-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}-2,6-dimethoxybenzamide
CID 40947778
N-(8,10-dimethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-2-yl)-2-methoxyacetamide
CID 40947813
2,4-dimethoxy-N-(4-methyl-5-oxo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)benzamide
CID 40957974
2-(3-methoxyphenoxy)-N-(5-oxo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)acetamide
CID 44015710

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate (CID 70347186) is 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate is COCCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)c1c(OCC(=O)OC(C)(C)C)cccc1O2.
What is the InChIKey of 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate?
The InChIKey is HUSLVGBGLZYSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO10/c1-28(2,3)39-23(31)16-30-19-15-18(27(34)36-14-13-35-7)11-12-20(19)38-22-10-8-9-21(25(22)26(30)33)37-17-24(32)40-29(4,5)6/h8-12,15H,13-14,16-17H2,1-7H3.
What are the key properties of 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate?
2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 70347186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).