2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide

C22H22ClNO6 — CID 41118398

IUPAC2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
SMILESCOC[C@@H](O)CNC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1
InChIInChI=1S/C22H22ClNO6/c1-13-21(14-3-5-15(23)6-4-14)22(27)18-8-7-17(9-19(18)30-13)29-12-20(26)24-10-16(25)11-28-2/h3-9,16,25H,10-12H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyACWBWPFICDVRCD-INIZCTEOSA-N
MW431.87 g/mol
LogP2.92
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide

2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide (PubChem CID 41118398) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
PubChem CID41118398
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
SMILESCOC[C@@H](O)CNC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1
InChIInChI=1S/C22H22ClNO6/c1-13-21(14-3-5-15(23)6-4-14)22(27)18-8-7-17(9-19(18)30-13)29-12-20(26)24-10-16(25)11-28-2/h3-9,16,25H,10-12H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyACWBWPFICDVRCD-INIZCTEOSA-N
XLogP2.92
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
N-(2,5-dimethoxyphenyl)-2-[2-methyl-4-oxo-3-(4-propan-2-ylphenyl)chromen-7-yl]oxyacetamide
CID 2185121
2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 7613115
methyl 4-[[2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]benzoate
CID 26216445
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
3-(4-chlorophenyl)-7-[(4-ethenylphenyl)methoxy]-2-methylchromen-4-one
CID 2007357
N-(2,6-dimethylphenyl)-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7714060
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
N-[(2R)-2-hydroxypropyl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41111264
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
N-cycloheptyl-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 9317092
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-(2-propoxyphenyl)acetamide
CID 24581989

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide (CID 41118398) is 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide is COC[C@@H](O)CNC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide?
The InChIKey is ACWBWPFICDVRCD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-13-21(14-3-5-15(23)6-4-14)22(27)18-8-7-17(9-19(18)30-13)29-12-20(26)24-10-16(25)11-28-2/h3-9,16,25H,10-12H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide?
2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide has a molecular weight of 431.87 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide is sourced from PubChem (CID 41118398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).