Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate

C19H17NO7 — CID 986664

IUPACdimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC
InChIInChI=1S/C19H17NO7/c1-11(21)27-16-7-5-4-6-14(16)17(22)20-15-10-12(18(23)25-2)8-9-13(15)19(24)26-3/h4-10H,1-3H3,(H,20,22)
InChIKeyGTZCBAZXLUJEDE-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.80
Rot. Bonds8

About Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate

Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate (PubChem CID 986664) has the molecular formula C19H17NO7 and a molecular weight of 371.30 g/mol. Its IUPAC name is dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound NameDimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate
PubChem CID986664
Molecular FormulaC19H17NO7
Molecular Weight371.30 g/mol
Exact Mass371.10
IUPAC Namedimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC
InChIInChI=1S/C19H17NO7/c1-11(21)27-16-7-5-4-6-14(16)17(22)20-15-10-12(18(23)25-2)8-9-13(15)19(24)26-3/h4-10H,1-3H3,(H,20,22)
InChIKeyGTZCBAZXLUJEDE-UHFFFAOYSA-N
XLogP2.80
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity576

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate?
The IUPAC name of Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate (CID 986664) is dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate?
The canonical SMILES for Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate is CC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC.
What is the InChIKey of Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate?
The InChIKey is GTZCBAZXLUJEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-11(21)27-16-7-5-4-6-14(16)17(22)20-15-10-12(18(23)25-2)8-9-13(15)19(24)26-3/h4-10H,1-3H3,(H,20,22).
What are the key properties of Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate?
Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate has a molecular weight of 371.30 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 2-((2-(acetyloxy)benzoyl)amino)terephthalate is sourced from PubChem (CID 986664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).