methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate

C30H28Cl2N4O5 — CID 68734148

IUPACmethyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C17H17ClN2O3.C13H11ClN2O2/c1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15;1-18-13(17)9-4-8(5-11(15)6-9)12-3-2-10(14)7-16-12/h4-10H,1-3H3,(H,20,21);2-7H,15H2,1H3
InChIKeyQBFPRFPVWXVTON-UHFFFAOYSA-N
MW595.48 g/mol
LogP6.55
Rot. Bonds6

About methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate

methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate (PubChem CID 68734148) has the molecular formula C30H28Cl2N4O5 and a molecular weight of 595.48 g/mol. Its IUPAC name is methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate
PubChem CID68734148
Molecular FormulaC30H28Cl2N4O5
Molecular Weight595.48 g/mol
Exact Mass594.14
IUPAC Namemethyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C17H17ClN2O3.C13H11ClN2O2/c1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15;1-18-13(17)9-4-8(5-11(15)6-9)12-3-2-10(14)7-16-12/h4-10H,1-3H3,(H,20,21);2-7H,15H2,1H3
InChIKeyQBFPRFPVWXVTON-UHFFFAOYSA-N
XLogP6.55
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)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 methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate?
The IUPAC name of methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate (CID 68734148) is methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate?
The canonical SMILES for methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate is COC(=O)c1cc(N)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1.
What is the InChIKey of methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate?
The InChIKey is QBFPRFPVWXVTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3.C13H11ClN2O2/c1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15;1-18-13(17)9-4-8(5-11(15)6-9)12-3-2-10(14)7-16-12/h4-10H,1-3H3,(H,20,21);2-7H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate?
methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate has a molecular weight of 595.48 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(5-chloro-2-pyridinyl)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 68734148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).