[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

C28H31NO7 — CID 42975575

IUPAC[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H31NO7/c1-19(36-26(30)15-10-21-16-24(32-2)27(34-4)25(17-21)33-3)28(31)29-22-11-13-23(14-12-22)35-18-20-8-6-5-7-9-20/h5-9,11-14,16-17,19H,10,15,18H2,1-4H3,(H,29,31)
InChIKeyQEIHLMCAPWYRFA-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.79
Rot. Bonds12

About [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 42975575) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID42975575
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H31NO7/c1-19(36-26(30)15-10-21-16-24(32-2)27(34-4)25(17-21)33-3)28(31)29-22-11-13-23(14-12-22)35-18-20-8-6-5-7-9-20/h5-9,11-14,16-17,19H,10,15,18H2,1-4H3,(H,29,31)
InChIKeyQEIHLMCAPWYRFA-UHFFFAOYSA-N
XLogP4.79
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776245
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
CID 7227844
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 16543759
2-(3-methoxyphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 19203878
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759131
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384492
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019249

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 42975575) is [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is QEIHLMCAPWYRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7/c1-19(36-26(30)15-10-21-16-24(32-2)27(34-4)25(17-21)33-3)28(31)29-22-11-13-23(14-12-22)35-18-20-8-6-5-7-9-20/h5-9,11-14,16-17,19H,10,15,18H2,1-4H3,(H,29,31).
What are the key properties of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 493.56 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 42975575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).