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-carboxylic acid

C26H29NO9 — CID 11260529

IUPAC7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)COc1cccc2c1C(=O)N(CC(=O)OC(C)(C)C)c1cc(C(=O)O)ccc1O2
InChIInChI=1S/C26H29NO9/c1-25(2,3)35-20(28)13-27-16-12-15(24(31)32)10-11-17(16)34-19-9-7-8-18(22(19)23(27)30)33-14-21(29)36-26(4,5)6/h7-12H,13-14H2,1-6H3,(H,31,32)
InChIKeyNKGUVAOLXVCVFW-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.20
Rot. Bonds6

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 11260529) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylic acid
PubChem CID11260529
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)COc1cccc2c1C(=O)N(CC(=O)OC(C)(C)C)c1cc(C(=O)O)ccc1O2
InChIInChI=1S/C26H29NO9/c1-25(2,3)35-20(28)13-27-16-12-15(24(31)32)10-11-17(16)34-19-9-7-8-18(22(19)23(27)30)33-14-21(29)36-26(4,5)6/h7-12H,13-14H2,1-6H3,(H,31,32)
InChIKeyNKGUVAOLXVCVFW-UHFFFAOYSA-N
XLogP4.20
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate
CID 142881517
tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5203073
5-(2,6-dimethoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489373
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
[2-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87491705
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 11260529) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CC(C)(C)OC(=O)COc1cccc2c1C(=O)N(CC(=O)OC(C)(C)C)c1cc(C(=O)O)ccc1O2.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is NKGUVAOLXVCVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO9/c1-25(2,3)35-20(28)13-27-16-12-15(24(31)32)10-11-17(16)34-19-9-7-8-18(22(19)23(27)30)33-14-21(29)36-26(4,5)6/h7-12H,13-14H2,1-6H3,(H,31,32).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 499.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 11260529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).