3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid

C21H21NO6 — CID 67441607

IUPAC3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(C(=O)OCc1ccccc1)c1cc(OCC(C)=O)cc(C(=O)O)c1
InChIInChI=1S/C21H21NO6/c1-3-9-22(21(26)28-14-16-7-5-4-6-8-16)18-10-17(20(24)25)11-19(12-18)27-13-15(2)23/h3-8,10-12H,1,9,13-14H2,2H3,(H,24,25)
InChIKeyFADSFUVVGDLVFJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.68
Rot. Bonds9

About 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid

3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid (PubChem CID 67441607) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
PubChem CID67441607
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(C(=O)OCc1ccccc1)c1cc(OCC(C)=O)cc(C(=O)O)c1
InChIInChI=1S/C21H21NO6/c1-3-9-22(21(26)28-14-16-7-5-4-6-8-16)18-10-17(20(24)25)11-19(12-18)27-13-15(2)23/h3-8,10-12H,1,9,13-14H2,2H3,(H,24,25)
InChIKeyFADSFUVVGDLVFJ-UHFFFAOYSA-N
XLogP3.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67439624
methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 87401870
methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate
CID 68541742
methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 69176472
benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
CID 18511878
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
2-bromo-2,2-difluoro-N-(4-phenylmethoxyphenyl)-N-prop-2-enylacetamide
CID 175519537
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
The IUPAC name of 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid (CID 67441607) is 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
The canonical SMILES for 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid is C=CCN(C(=O)OCc1ccccc1)c1cc(OCC(C)=O)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
The InChIKey is FADSFUVVGDLVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-9-22(21(26)28-14-16-7-5-4-6-8-16)18-10-17(20(24)25)11-19(12-18)27-13-15(2)23/h3-8,10-12H,1,9,13-14H2,2H3,(H,24,25).
What are the key properties of 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 67441607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).