methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate

C20H19NO5 — CID 87401870

IUPACmethyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
SMILESC=CCN(C(=O)OCc1ccccc1)c1cc(C=O)cc(C(=O)OC)c1
InChIInChI=1S/C20H19NO5/c1-3-9-21(20(24)26-14-15-7-5-4-6-8-15)18-11-16(13-22)10-17(12-18)19(23)25-2/h3-8,10-13H,1,9,14H2,2H3
InChIKeyLSSBLKCERDERPB-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.61
Rot. Bonds7

About methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate

methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate (PubChem CID 87401870) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
PubChem CID87401870
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
SMILESC=CCN(C(=O)OCc1ccccc1)c1cc(C=O)cc(C(=O)OC)c1
InChIInChI=1S/C20H19NO5/c1-3-9-21(20(24)26-14-15-7-5-4-6-8-15)18-11-16(13-22)10-17(12-18)19(23)25-2/h3-8,10-13H,1,9,14H2,2H3
InChIKeyLSSBLKCERDERPB-UHFFFAOYSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
The IUPAC name of methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate (CID 87401870) is methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate.
What is the SMILES notation for methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
The canonical SMILES for methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate is C=CCN(C(=O)OCc1ccccc1)c1cc(C=O)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
The InChIKey is LSSBLKCERDERPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-9-21(20(24)26-14-15-7-5-4-6-8-15)18-11-16(13-22)10-17(12-18)19(23)25-2/h3-8,10-13H,1,9,14H2,2H3.
What are the key properties of methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate?
methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate has a molecular weight of 353.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate is sourced from PubChem (CID 87401870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).