N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

C21H20ClNO4 — CID 4913962

IUPACN-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
SMILESCOc1ccc2c(C)c(CC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1C
InChIInChI=1S/C21H20ClNO4/c1-12-16-8-9-18(26-3)13(2)20(16)27-21(25)17(12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24)
InChIKeyMRPJUIZGEUNDFD-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.93
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide (PubChem CID 4913962) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
PubChem CID4913962
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
SMILESCOc1ccc2c(C)c(CC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1C
InChIInChI=1S/C21H20ClNO4/c1-12-16-8-9-18(26-3)13(2)20(16)27-21(25)17(12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24)
InChIKeyMRPJUIZGEUNDFD-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 4837747
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 6217000
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4974013
methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 4900058
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951
N-(3-chloro-4-fluorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4973849
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
N-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4897686
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 75492066

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide (CID 4913962) is N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide is COc1ccc2c(C)c(CC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The InChIKey is MRPJUIZGEUNDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12-16-8-9-18(26-3)13(2)20(16)27-21(25)17(12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide has a molecular weight of 385.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 4913962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).