ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

C21H19ClF3NO5 — CID 68919536

IUPACethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(OC)c2Cl)c2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C21H19ClF3NO5/c1-3-30-17(27)10-16-20(28)26-14-8-7-11(21(23,24)25)9-13(14)19(31-16)12-5-4-6-15(29-2)18(12)22/h4-9,16,19H,3,10H2,1-2H3,(H,26,28)
InChIKeyLFCGNDCSFRIEPQ-UHFFFAOYSA-N
MW457.83 g/mol
LogP4.75
Rot. Bonds5

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

ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68919536) has the molecular formula C21H19ClF3NO5 and a molecular weight of 457.83 g/mol. Its IUPAC name is ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
PubChem CID68919536
Molecular FormulaC21H19ClF3NO5
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC Nameethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(OC)c2Cl)c2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C21H19ClF3NO5/c1-3-30-17(27)10-16-20(28)26-14-8-7-11(21(23,24)25)9-13(14)19(31-16)12-5-4-6-15(29-2)18(12)22/h4-9,16,19H,3,10H2,1-2H3,(H,26,28)
InChIKeyLFCGNDCSFRIEPQ-UHFFFAOYSA-N
XLogP4.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 76602873
ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68917316
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-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate
CID 68922638
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
ethyl 2-[8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68924349
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-[(4S,6R)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 161305503
ethyl 2-[(4S,6R)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 159391015
2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921316
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68920363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (CID 68919536) is ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)CC1OC(c2cccc(OC)c2Cl)c2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is LFCGNDCSFRIEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO5/c1-3-30-17(27)10-16-20(28)26-14-8-7-11(21(23,24)25)9-13(14)19(31-16)12-5-4-6-15(29-2)18(12)22/h4-9,16,19H,3,10H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 457.83 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68919536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).