N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide

C16H20ClNO3 — CID 82166073

IUPACN-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCCc1cc(C(=O)C(C)Cl)c2c(c1)C(NC(C)=O)CCO2
InChIInChI=1S/C16H20ClNO3/c1-4-11-7-12-14(18-10(3)19)5-6-21-16(12)13(8-11)15(20)9(2)17/h7-9,14H,4-6H2,1-3H3,(H,18,19)
InChIKeySKJMHLBMNKBUHV-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.02
Rot. Bonds4

About N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide

N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 82166073) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID82166073
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC NameN-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCCc1cc(C(=O)C(C)Cl)c2c(c1)C(NC(C)=O)CCO2
InChIInChI=1S/C16H20ClNO3/c1-4-11-7-12-14(18-10(3)19)5-6-21-16(12)13(8-11)15(20)9(2)17/h7-9,14H,4-6H2,1-3H3,(H,18,19)
InChIKeySKJMHLBMNKBUHV-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 82166073) is N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide is CCc1cc(C(=O)C(C)Cl)c2c(c1)C(NC(C)=O)CCO2.
What is the InChIKey of N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is SKJMHLBMNKBUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-4-11-7-12-14(18-10(3)19)5-6-21-16(12)13(8-11)15(20)9(2)17/h7-9,14H,4-6H2,1-3H3,(H,18,19).
What are the key properties of N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide?
N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 309.79 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-chloropropanoyl)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 82166073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).