N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide

C22H20ClNO5 — CID 9487188

IUPACN-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc1
InChIInChI=1S/C22H20ClNO5/c1-13-9-22(27)29-20-11-21(18(23)10-17(13)20)28-12-19(26)16-5-3-15(4-6-16)7-8-24-14(2)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25)
InChIKeyINYMTKBDXJDBEB-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.70
Rot. Bonds7

About N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide

N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide (PubChem CID 9487188) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide
PubChem CID9487188
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC NameN-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc1
InChIInChI=1S/C22H20ClNO5/c1-13-9-22(27)29-20-11-21(18(23)10-17(13)20)28-12-19(26)16-5-3-15(4-6-16)7-8-24-14(2)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25)
InChIKeyINYMTKBDXJDBEB-UHFFFAOYSA-N
XLogP3.70
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41350294
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4823564
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 4793959
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7954012

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide (CID 9487188) is N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc1.
What is the InChIKey of N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide?
The InChIKey is INYMTKBDXJDBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13-9-22(27)29-20-11-21(18(23)10-17(13)20)28-12-19(26)16-5-3-15(4-6-16)7-8-24-14(2)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide?
N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide has a molecular weight of 413.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 9487188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).