Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate

C₁₅H₁₆ClNO₄ — CID 152691120

About Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate

Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate (PubChem CID 152691120) has the molecular formula C₁₅H₁₆ClNO₄ and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate.

Molecular Properties

• Compound Name: Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
• PubChem CID: 152691120
• Molecular Formula: C₁₅H₁₆ClNO₄
• Molecular Weight: 309.75 g/mol
• Exact Mass: 309.08
• IUPAC Name: ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
• SMILES: CCOC(=O)Nc1ccc2c(C)c(CCCl)c(=O)oc2c1
• InChI: InChI=1S/C15H16ClNO4/c1-3-20-15(19)17-10-4-5-11-9(2)12(6-7-16)14(18)21-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,17,19)
• InChIKey: ZPOWDNBVUVAZBI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.75
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?

The IUPAC name of Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate (CID 152691120) is ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate.

What is the SMILES notation for Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?

The canonical SMILES for Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(C)c(CCCl)c(=O)oc2c1.

What is the InChIKey of Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?

The InChIKey is ZPOWDNBVUVAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-3-20-15(19)17-10-4-5-11-9(2)12(6-7-16)14(18)21-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,17,19).

What are the key properties of Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate?

Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate has a molecular weight of 309.75 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 152691120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152691120 — identifiers, structure, computed properties (public domain)

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