methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate

C22H25NO7 — CID 76586819

IUPACmethyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate
SMILESCOCC(C)Oc1cc(Oc2ccc3c(c2)OCCN(C)C3=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H25NO7/c1-14(13-26-3)29-17-9-15(22(25)27-4)10-18(11-17)30-16-5-6-19-20(12-16)28-8-7-23(2)21(19)24/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyQFOIAHKZUHSVSH-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.14
Rot. Bonds7

About methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate

methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate (PubChem CID 76586819) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate
PubChem CID76586819
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namemethyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate
SMILESCOCC(C)Oc1cc(Oc2ccc3c(c2)OCCN(C)C3=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H25NO7/c1-14(13-26-3)29-17-9-15(22(25)27-4)10-18(11-17)30-16-5-6-19-20(12-16)28-8-7-23(2)21(19)24/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyQFOIAHKZUHSVSH-UHFFFAOYSA-N
XLogP3.14
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide
CID 15949953
[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
CID 143336341
3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydropyrido[2,3-f][1,4]oxazepin-8-yl)oxy]-N-(5-methylpyrazin-2-yl)benzamide
CID 15953203
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 15949499
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate
CID 163957778
methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
CID 67486317
3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 15949592
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid
CID 143336294
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate?
The IUPAC name of methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate (CID 76586819) is methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate.
What is the SMILES notation for methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate?
The canonical SMILES for methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate is COCC(C)Oc1cc(Oc2ccc3c(c2)OCCN(C)C3=O)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate?
The InChIKey is QFOIAHKZUHSVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-14(13-26-3)29-17-9-15(22(25)27-4)10-18(11-17)30-16-5-6-19-20(12-16)28-8-7-23(2)21(19)24/h5-6,9-12,14H,7-8,13H2,1-4H3.
What are the key properties of methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate?
methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate has a molecular weight of 415.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate is sourced from PubChem (CID 76586819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).