2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide

C22H22ClNO4 — CID 55366055

IUPAC2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl)c1ccccc1
InChIInChI=1S/C22H22ClNO4/c1-3-7-18(15-8-5-4-6-9-15)24-21(25)13-27-20-12-19-16(11-17(20)23)14(2)10-22(26)28-19/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,24,25)
InChIKeyVNBFFHQIYJQENU-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.79
Rot. Bonds7

About 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide (PubChem CID 55366055) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide
PubChem CID55366055
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl)c1ccccc1
InChIInChI=1S/C22H22ClNO4/c1-3-7-18(15-8-5-4-6-9-15)24-21(25)13-27-20-12-19-16(11-17(20)23)14(2)10-22(26)28-19/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,24,25)
InChIKeyVNBFFHQIYJQENU-UHFFFAOYSA-N
XLogP4.79
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7954012
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 7954005
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41350251
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-(2-chloro-4-methylphenyl)acetamide
CID 4823620
methyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 4914802
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345390

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide (CID 55366055) is 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl)c1ccccc1.
What is the InChIKey of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide?
The InChIKey is VNBFFHQIYJQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-7-18(15-8-5-4-6-9-15)24-21(25)13-27-20-12-19-16(11-17(20)23)14(2)10-22(26)28-19/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,24,25).
What are the key properties of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide?
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide has a molecular weight of 399.87 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 55366055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).