propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate

C21H18ClNO3 — CID 17358321

IUPACpropan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C21H18ClNO3/c1-13(2)26-21(25)14-9-11-15(12-10-14)23-20(24)18-7-3-6-17-16(18)5-4-8-19(17)22/h3-13H,1-2H3,(H,23,24)
InChIKeyQWYGXZVFSSXIPE-UHFFFAOYSA-N
MW367.83 g/mol
LogP5.31
Rot. Bonds4

About propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate

propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate (PubChem CID 17358321) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
PubChem CID17358321
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Namepropan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C21H18ClNO3/c1-13(2)26-21(25)14-9-11-15(12-10-14)23-20(24)18-7-3-6-17-16(18)5-4-8-19(17)22/h3-13H,1-2H3,(H,23,24)
InChIKeyQWYGXZVFSSXIPE-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate (CID 17358321) is propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1.
What is the InChIKey of propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate?
The InChIKey is QWYGXZVFSSXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-13(2)26-21(25)14-9-11-15(12-10-14)23-20(24)18-7-3-6-17-16(18)5-4-8-19(17)22/h3-13H,1-2H3,(H,23,24).
What are the key properties of propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate?
propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate has a molecular weight of 367.83 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate is sourced from PubChem (CID 17358321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).