dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate

C19H16N2O5 — CID 59499610

IUPACdimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
SMILESC#Cc1ccc(NC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C19H16N2O5/c1-4-12-5-7-15(8-6-12)20-19(24)21-16-10-13(17(22)25-2)9-14(11-16)18(23)26-3/h1,5-11H,2-3H3,(H2,20,21,24)
InChIKeyBGFPOXXLGDOXNO-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.89
Rot. Bonds4

About dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 59499610) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
PubChem CID59499610
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namedimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
SMILESC#Cc1ccc(NC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C19H16N2O5/c1-4-12-5-7-15(8-6-12)20-19(24)21-16-10-13(17(22)25-2)9-14(11-16)18(23)26-3/h1,5-11H,2-3H3,(H2,20,21,24)
InChIKeyBGFPOXXLGDOXNO-UHFFFAOYSA-N
XLogP2.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate (CID 59499610) is dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate is C#Cc1ccc(NC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate?
The InChIKey is BGFPOXXLGDOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-4-12-5-7-15(8-6-12)20-19(24)21-16-10-13(17(22)25-2)9-14(11-16)18(23)26-3/h1,5-11H,2-3H3,(H2,20,21,24).
What are the key properties of dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59499610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).