[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

C27H26N2O7 — CID 16538854

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OC(C)C(=O)Nc3ccc(C(C)=O)cc3)cc2)c1
InChIInChI=1S/C27H26N2O7/c1-17(30)19-7-11-21(12-8-19)29-26(32)18(2)36-27(33)20-9-13-23(14-10-20)35-16-25(31)28-22-5-4-6-24(15-22)34-3/h4-15,18H,16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyNNFOEQVFRNEECG-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.10
Rot. Bonds10

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 16538854) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID16538854
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OC(C)C(=O)Nc3ccc(C(C)=O)cc3)cc2)c1
InChIInChI=1S/C27H26N2O7/c1-17(30)19-7-11-21(12-8-19)29-26(32)18(2)36-27(33)20-9-13-23(14-10-20)35-16-25(31)28-22-5-4-6-24(15-22)34-3/h4-15,18H,16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyNNFOEQVFRNEECG-UHFFFAOYSA-N
XLogP4.10
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538926
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
N-[4-[[2-(4-acetylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 26907063
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
N-(4-acetylphenyl)-2-(3-methoxyphenoxy)propanamide
CID 19203966
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
2-(4-acetylphenoxy)-N-(3,5-dimethoxyphenyl)acetamide
CID 2384611

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (CID 16538854) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is COc1cccc(NC(=O)COc2ccc(C(=O)OC(C)C(=O)Nc3ccc(C(C)=O)cc3)cc2)c1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is NNFOEQVFRNEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-17(30)19-7-11-21(12-8-19)29-26(32)18(2)36-27(33)20-9-13-23(14-10-20)35-16-25(31)28-22-5-4-6-24(15-22)34-3/h4-15,18H,16H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 490.51 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 16538854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).