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

C20H21NO5 — CID 67439624

IUPAC3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(C(=O)OCc1ccccc1)c1cc(COC)cc(C(=O)O)c1
InChIInChI=1S/C20H21NO5/c1-3-9-21(20(24)26-14-15-7-5-4-6-8-15)18-11-16(13-25-2)10-17(12-18)19(22)23/h3-8,10-12H,1,9,13-14H2,2H3,(H,22,23)
InChIKeyNPYSTLBMCOVYFD-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.86
Rot. Bonds8

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

3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid (PubChem CID 67439624) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
PubChem CID67439624
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(C(=O)OCc1ccccc1)c1cc(COC)cc(C(=O)O)c1
InChIInChI=1S/C20H21NO5/c1-3-9-21(20(24)26-14-15-7-5-4-6-8-15)18-11-16(13-25-2)10-17(12-18)19(22)23/h3-8,10-12H,1,9,13-14H2,2H3,(H,22,23)
InChIKeyNPYSTLBMCOVYFD-UHFFFAOYSA-N
XLogP3.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67441607
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
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
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
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
CID 172880606
benzyl but-3-enoate
CID 11019385
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
The IUPAC name of 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid (CID 67439624) is 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
The canonical SMILES for 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid is C=CCN(C(=O)OCc1ccccc1)c1cc(COC)cc(C(=O)O)c1.
What is the InChIKey of 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
The InChIKey is NPYSTLBMCOVYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-9-21(20(24)26-14-15-7-5-4-6-8-15)18-11-16(13-25-2)10-17(12-18)19(22)23/h3-8,10-12H,1,9,13-14H2,2H3,(H,22,23).
What are the key properties of 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid?
3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 67439624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).