methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate

C21H21NO5 — CID 69176472

IUPACmethyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
SMILESC=CCN(C(=O)OCc1ccccc1)c1c(C(C)=O)cccc1C(=O)OC
InChIInChI=1S/C21H21NO5/c1-4-13-22(21(25)27-14-16-9-6-5-7-10-16)19-17(15(2)23)11-8-12-18(19)20(24)26-3/h4-12H,1,13-14H2,2-3H3
InChIKeySAIAGLJYNICOQK-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.01
Rot. Bonds7

About methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate

methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate (PubChem CID 69176472) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
PubChem CID69176472
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
SMILESC=CCN(C(=O)OCc1ccccc1)c1c(C(C)=O)cccc1C(=O)OC
InChIInChI=1S/C21H21NO5/c1-4-13-22(21(25)27-14-16-9-6-5-7-10-16)19-17(15(2)23)11-8-12-18(19)20(24)26-3/h4-12H,1,13-14H2,2-3H3
InChIKeySAIAGLJYNICOQK-UHFFFAOYSA-N
XLogP4.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 87401870
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67439624
3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67441607
methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate
CID 69176470
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate
CID 68541742
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
The IUPAC name of methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate (CID 69176472) is methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate.
What is the SMILES notation for methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
The canonical SMILES for methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate is C=CCN(C(=O)OCc1ccccc1)c1c(C(C)=O)cccc1C(=O)OC.
What is the InChIKey of methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
The InChIKey is SAIAGLJYNICOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-13-22(21(25)27-14-16-9-6-5-7-10-16)19-17(15(2)23)11-8-12-18(19)20(24)26-3/h4-12H,1,13-14H2,2-3H3.
What are the key properties of methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate has a molecular weight of 367.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate is sourced from PubChem (CID 69176472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).