[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate

C23H27NO7 — CID 16573023

IUPAC[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OC(C)C(=O)Nc2cc(OC)cc(OC)c2)cc(OC)c1OC
InChIInChI=1S/C23H27NO7/c1-7-8-15-9-16(10-20(29-5)21(15)30-6)23(26)31-14(2)22(25)24-17-11-18(27-3)13-19(12-17)28-4/h7-14H,1-6H3,(H,24,25)/b8-7+
InChIKeyXRYHSLPTHHFHIQ-BQYQJAHWSA-N
MW429.47 g/mol
LogP3.94
Rot. Bonds9

About [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate (PubChem CID 16573023) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
PubChem CID16573023
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OC(C)C(=O)Nc2cc(OC)cc(OC)c2)cc(OC)c1OC
InChIInChI=1S/C23H27NO7/c1-7-8-15-9-16(10-20(29-5)21(15)30-6)23(26)31-14(2)22(25)24-17-11-18(27-3)13-19(12-17)28-4/h7-14H,1-6H3,(H,24,25)/b8-7+
InChIKeyXRYHSLPTHHFHIQ-BQYQJAHWSA-N
XLogP3.94
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681304
1,2,5-trimethoxy-3-[(E)-prop-1-enyl]benzene
CID 10443032
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate (CID 16573023) is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate.
What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate is C/C=C/c1cc(C(=O)OC(C)C(=O)Nc2cc(OC)cc(OC)c2)cc(OC)c1OC.
What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
The InChIKey is XRYHSLPTHHFHIQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27NO7/c1-7-8-15-9-16(10-20(29-5)21(15)30-6)23(26)31-14(2)22(25)24-17-11-18(27-3)13-19(12-17)28-4/h7-14H,1-6H3,(H,24,25)/b8-7+.
What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate has a molecular weight of 429.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 16573023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).