methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid

C19H25NO7 — CID 2944015

IUPACmethyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid
SMILESC=CCN(CC=C)CCCOc1ccccc1C(=O)OC.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO3.C2H2O4/c1-4-11-18(12-5-2)13-8-14-21-16-10-7-6-9-15(16)17(19)20-3;3-1(4)2(5)6/h4-7,9-10H,1-2,8,11-14H2,3H3;(H,3,4)(H,5,6)
InChIKeyQVOHCHUBWWFPNQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.07
Rot. Bonds10

About methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid

methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid (PubChem CID 2944015) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid
PubChem CID2944015
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Namemethyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid
SMILESC=CCN(CC=C)CCCOc1ccccc1C(=O)OC.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO3.C2H2O4/c1-4-11-18(12-5-2)13-8-14-21-16-10-7-6-9-15(16)17(19)20-3;3-1(4)2(5)6/h4-7,9-10H,1-2,8,11-14H2,3H3;(H,3,4)(H,5,6)
InChIKeyQVOHCHUBWWFPNQ-UHFFFAOYSA-N
XLogP2.07
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid?
The IUPAC name of methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid (CID 2944015) is methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid.
What is the SMILES notation for methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid?
The canonical SMILES for methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid is C=CCN(CC=C)CCCOc1ccccc1C(=O)OC.O=C(O)C(=O)O.
What is the InChIKey of methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid?
The InChIKey is QVOHCHUBWWFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.C2H2O4/c1-4-11-18(12-5-2)13-8-14-21-16-10-7-6-9-15(16)17(19)20-3;3-1(4)2(5)6/h4-7,9-10H,1-2,8,11-14H2,3H3;(H,3,4)(H,5,6).
What are the key properties of methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid?
methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid has a molecular weight of 379.41 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[bis(prop-2-enyl)amino]propoxy]benzoate;oxalic acid is sourced from PubChem (CID 2944015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).