ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

C26H30ClNO9 — CID 68920363

IUPACethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OCCCOC(C)=O)c2NC1=O
InChIInChI=1S/C26H30ClNO9/c1-5-34-22(30)14-21-26(31)28-23-18(12-16(27)13-20(23)36-11-7-10-35-15(2)29)24(37-21)17-8-6-9-19(32-3)25(17)33-4/h6,8-9,12-13,21,24H,5,7,10-11,14H2,1-4H3,(H,28,31)
InChIKeyPTVCSKUQWHAAAA-UHFFFAOYSA-N
MW535.98 g/mol
LogP4.07
Rot. Bonds11

About ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68920363) has the molecular formula C26H30ClNO9 and a molecular weight of 535.98 g/mol. Its IUPAC name is ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
PubChem CID68920363
Molecular FormulaC26H30ClNO9
Molecular Weight535.98 g/mol
Exact Mass535.16
IUPAC Nameethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OCCCOC(C)=O)c2NC1=O
InChIInChI=1S/C26H30ClNO9/c1-5-34-22(30)14-21-26(31)28-23-18(12-16(27)13-20(23)36-11-7-10-35-15(2)29)24(37-21)17-8-6-9-19(32-3)25(17)33-4/h6,8-9,12-13,21,24H,5,7,10-11,14H2,1-4H3,(H,28,31)
InChIKeyPTVCSKUQWHAAAA-UHFFFAOYSA-N
XLogP4.07
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68919081
ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 90844102
ethyl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68922467
ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68919536
ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68919100
ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
CID 87623031
ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68917316
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332
ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987202
ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate
CID 86623245
ethyl 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989879
ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (CID 68920363) is ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OCCCOC(C)=O)c2NC1=O.
What is the InChIKey of ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is PTVCSKUQWHAAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO9/c1-5-34-22(30)14-21-26(31)28-23-18(12-16(27)13-20(23)36-11-7-10-35-15(2)29)24(37-21)17-8-6-9-19(32-3)25(17)33-4/h6,8-9,12-13,21,24H,5,7,10-11,14H2,1-4H3,(H,28,31).
What are the key properties of ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 535.98 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68920363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).