(2-methoxyphenyl) 2-chloroquinoline-4-carboxylate

C17H12ClNO3 — CID 902687

IUPAC(2-methoxyphenyl) 2-chloroquinoline-4-carboxylate
SMILESCOc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-21-14-8-4-5-9-15(14)22-17(20)12-10-16(18)19-13-7-3-2-6-11(12)13/h2-10H,1H3
InChIKeyLSJXDAXOVGUNQV-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.12
Rot. Bonds3

About (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate

(2-methoxyphenyl) 2-chloroquinoline-4-carboxylate (PubChem CID 902687) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-chloroquinoline-4-carboxylate
PubChem CID902687
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(2-methoxyphenyl) 2-chloroquinoline-4-carboxylate
SMILESCOc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-21-14-8-4-5-9-15(14)22-17(20)12-10-16(18)19-13-7-3-2-6-11(12)13/h2-10H,1H3
InChIKeyLSJXDAXOVGUNQV-UHFFFAOYSA-N
XLogP4.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate?
The IUPAC name of (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate (CID 902687) is (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate is COc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate?
The InChIKey is LSJXDAXOVGUNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-14-8-4-5-9-15(14)22-17(20)12-10-16(18)19-13-7-3-2-6-11(12)13/h2-10H,1H3.
What are the key properties of (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate?
(2-methoxyphenyl) 2-chloroquinoline-4-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 902687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).