(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate

C16H16ClNO4 — CID 30601058

IUPAC(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2ccc(Cl)nc2)cc(OC)c1C
InChIInChI=1S/C16H16ClNO4/c1-10-13(20-2)6-12(7-14(10)21-3)16(19)22-9-11-4-5-15(17)18-8-11/h4-8H,9H2,1-3H3
InChIKeyVTENRKPPLWBZKF-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.42
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate

(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate (PubChem CID 30601058) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
PubChem CID30601058
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCc2ccc(Cl)nc2)cc(OC)c1C
InChIInChI=1S/C16H16ClNO4/c1-10-13(20-2)6-12(7-14(10)21-3)16(19)22-9-11-4-5-15(17)18-8-11/h4-8H,9H2,1-3H3
InChIKeyVTENRKPPLWBZKF-UHFFFAOYSA-N
XLogP3.42
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate 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 (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate (CID 30601058) is (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate is COc1cc(C(=O)OCc2ccc(Cl)nc2)cc(OC)c1C.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate?
The InChIKey is VTENRKPPLWBZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-10-13(20-2)6-12(7-14(10)21-3)16(19)22-9-11-4-5-15(17)18-8-11/h4-8H,9H2,1-3H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate?
(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 321.76 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 30601058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).