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

C25H23ClN2O5 — CID 174481321

IUPAC[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)c(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2)c1
InChIInChI=1S/C25H23ClN2O5/c1-16(29)32-19-11-12-21(26)22(13-19)27-25(30)17-7-9-18(10-8-17)31-15-20-14-28(2)23-5-3-4-6-24(23)33-20/h3-13,20H,14-15H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyYAEPUXWNRROIHU-FQEVSTJZSA-N
MW466.92 g/mol
LogP4.79
Rot. Bonds6

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

[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate (PubChem CID 174481321) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate
PubChem CID174481321
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)c(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2)c1
InChIInChI=1S/C25H23ClN2O5/c1-16(29)32-19-11-12-21(26)22(13-19)27-25(30)17-7-9-18(10-8-17)31-15-20-14-28(2)23-5-3-4-6-24(23)33-20/h3-13,20H,14-15H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyYAEPUXWNRROIHU-FQEVSTJZSA-N
XLogP4.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate?
The IUPAC name of [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate (CID 174481321) is [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate.
What is the SMILES notation for [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate?
The canonical SMILES for [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate is CC(=O)Oc1ccc(Cl)c(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2)c1.
What is the InChIKey of [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate?
The InChIKey is YAEPUXWNRROIHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-16(29)32-19-11-12-21(26)22(13-19)27-25(30)17-7-9-18(10-8-17)31-15-20-14-28(2)23-5-3-4-6-24(23)33-20/h3-13,20H,14-15H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate?
[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate has a molecular weight of 466.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate is sourced from PubChem (CID 174481321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).