methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate

C22H21NO6 — CID 4900058

IUPACmethyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1
InChIInChI=1S/C22H21NO6/c1-12-16-9-10-18(27-3)13(2)20(16)29-22(26)17(12)11-19(24)23-15-7-5-14(6-8-15)21(25)28-4/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyBPKNSBLPJZLWQL-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate

methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate (PubChem CID 4900058) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
PubChem CID4900058
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namemethyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1
InChIInChI=1S/C22H21NO6/c1-12-16-9-10-18(27-3)13(2)20(16)29-22(26)17(12)11-19(24)23-15-7-5-14(6-8-15)21(25)28-4/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyBPKNSBLPJZLWQL-UHFFFAOYSA-N
XLogP3.39
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4897686
N-(3-chloro-4-fluorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4973849
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4913962
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
methyl 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 71754264
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 4899443
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4870042
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide
CID 4868879
N-(2,3-dichlorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4871526
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate (CID 4900058) is methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1.
What is the InChIKey of methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
The InChIKey is BPKNSBLPJZLWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-12-16-9-10-18(27-3)13(2)20(16)29-22(26)17(12)11-19(24)23-15-7-5-14(6-8-15)21(25)28-4/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate has a molecular weight of 395.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 4900058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).