[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate

C25H25NO7 — CID 3451323

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H25NO7/c1-16(32-25(28)17-14-21(29-2)23(31-4)22(15-17)30-3)24(27)26-18-10-12-20(13-11-18)33-19-8-6-5-7-9-19/h5-16H,1-4H3,(H,26,27)
InChIKeyFEVZEZYGQXBTBJ-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.69
Rot. Bonds9

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 3451323) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID3451323
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H25NO7/c1-16(32-25(28)17-14-21(29-2)23(31-4)22(15-17)30-3)24(27)26-18-10-12-20(13-11-18)33-19-8-6-5-7-9-19/h5-16H,1-4H3,(H,26,27)
InChIKeyFEVZEZYGQXBTBJ-UHFFFAOYSA-N
XLogP4.69
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681304
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2472710
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
2-phenoxy-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991764

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate (CID 3451323) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is FEVZEZYGQXBTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7/c1-16(32-25(28)17-14-21(29-2)23(31-4)22(15-17)30-3)24(27)26-18-10-12-20(13-11-18)33-19-8-6-5-7-9-19/h5-16H,1-4H3,(H,26,27).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 451.48 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3451323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).