[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate

C19H16ClNO5 — CID 135265405

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)CCl
InChIInChI=1S/C19H16ClNO5/c1-21(14-10-18(22)25-15-6-4-3-5-13(14)15)12-7-8-16(24-2)17(9-12)26-19(23)11-20/h3-10H,11H2,1-2H3
InChIKeyKMQWKQKHZKUXMR-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.71
Rot. Bonds5

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate (PubChem CID 135265405) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate
PubChem CID135265405
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)CCl
InChIInChI=1S/C19H16ClNO5/c1-21(14-10-18(22)25-15-6-4-3-5-13(14)15)12-7-8-16(24-2)17(9-12)26-19(23)11-20/h3-10H,11H2,1-2H3
InChIKeyKMQWKQKHZKUXMR-UHFFFAOYSA-N
XLogP3.71
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate (CID 135265405) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)CCl.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate?
The InChIKey is KMQWKQKHZKUXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-21(14-10-18(22)25-15-6-4-3-5-13(14)15)12-7-8-16(24-2)17(9-12)26-19(23)11-20/h3-10H,11H2,1-2H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate has a molecular weight of 373.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate is sourced from PubChem (CID 135265405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).