N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide

C21H20ClNO4 — CID 8563812

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](C)c3ccccc3Cl)ccc12
InChIInChI=1S/C21H20ClNO4/c1-12-10-20(25)27-21-13(2)18(9-8-15(12)21)26-11-19(24)23-14(3)16-6-4-5-7-17(16)22/h4-10,14H,11H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyDTXWYFXQIDJHPK-AWEZNQCLSA-N
MW385.85 g/mol
LogP4.32
Rot. Bonds5

About N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 8563812) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID8563812
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](C)c3ccccc3Cl)ccc12
InChIInChI=1S/C21H20ClNO4/c1-12-10-20(25)27-21-13(2)18(9-8-15(12)21)26-11-19(24)23-14(3)16-6-4-5-7-17(16)22/h4-10,14H,11H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyDTXWYFXQIDJHPK-AWEZNQCLSA-N
XLogP4.32
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.32
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-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
N-[1-(3-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 18202507
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690
N-[1-(2-chlorophenyl)ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 24543941
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-octan-2-yl]acetamide
CID 8564343
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(2-methylpropylcarbamoyl)acetamide
CID 8563687
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 7859030
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8563913
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7866109
N-[3-(dimethylamino)propyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 4903604
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide (CID 8563812) is N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](C)c3ccccc3Cl)ccc12.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is DTXWYFXQIDJHPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12-10-20(25)27-21-13(2)18(9-8-15(12)21)26-11-19(24)23-14(3)16-6-4-5-7-17(16)22/h4-10,14H,11H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide?
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 385.85 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 8563812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).