methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate

C33H32N2O6 — CID 174481322

IUPACmethyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(COc2cccc(NC(=O)c3ccc(OC[C@@H]4CN(C)c5ccccc5O4)cc3)c2)c1
InChIInChI=1S/C33H32N2O6/c1-35-20-29(41-31-12-4-3-11-30(31)35)22-40-27-15-13-25(14-16-27)33(37)34-26-9-6-10-28(19-26)39-21-24-8-5-7-23(17-24)18-32(36)38-2/h3-17,19,29H,18,20-22H2,1-2H3,(H,34,37)/t29-/m0/s1
InChIKeyXUUUQYNWYIAARS-LJAQVGFWSA-N
MW552.63 g/mol
LogP5.51
Rot. Bonds10

About methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate

methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate (PubChem CID 174481322) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate
PubChem CID174481322
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Namemethyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(COc2cccc(NC(=O)c3ccc(OC[C@@H]4CN(C)c5ccccc5O4)cc3)c2)c1
InChIInChI=1S/C33H32N2O6/c1-35-20-29(41-31-12-4-3-11-30(31)35)22-40-27-15-13-25(14-16-27)33(37)34-26-9-6-10-28(19-26)39-21-24-8-5-7-23(17-24)18-32(36)38-2/h3-17,19,29H,18,20-22H2,1-2H3,(H,34,37)/t29-/m0/s1
InChIKeyXUUUQYNWYIAARS-LJAQVGFWSA-N
XLogP5.51
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate with MolForge

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Related Compounds

2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 54764677
[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate
CID 174481321
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56672019
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid
CID 66782563
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
CID 56668529
2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid
CID 91256188
N-(3-phenylmethoxyphenyl)-4-propoxybenzamide
CID 17086082
2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 66782288
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]acetate
CID 70091613
benzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
CID 10281574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate (CID 174481322) is methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate is COC(=O)Cc1cccc(COc2cccc(NC(=O)c3ccc(OC[C@@H]4CN(C)c5ccccc5O4)cc3)c2)c1.
What is the InChIKey of methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate?
The InChIKey is XUUUQYNWYIAARS-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-35-20-29(41-31-12-4-3-11-30(31)35)22-40-27-15-13-25(14-16-27)33(37)34-26-9-6-10-28(19-26)39-21-24-8-5-7-23(17-24)18-32(36)38-2/h3-17,19,29H,18,20-22H2,1-2H3,(H,34,37)/t29-/m0/s1.
What are the key properties of methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate?
methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate has a molecular weight of 552.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate is sourced from PubChem (CID 174481322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).