2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide

C21H20N2O6 — CID 4868879

IUPAC2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide
SMILESCOc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1OC
InChIInChI=1S/C21H20N2O6/c1-11-12-8-9-16(27-2)19(28-3)18(12)29-21(26)14(11)10-17(24)23-15-7-5-4-6-13(15)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
InChIKeyZWPMZXXMRSPQRT-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.40
Rot. Bonds6

About 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide

2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide (PubChem CID 4868879) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide
PubChem CID4868879
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide
SMILESCOc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1OC
InChIInChI=1S/C21H20N2O6/c1-11-12-8-9-16(27-2)19(28-3)18(12)29-21(26)14(11)10-17(24)23-15-7-5-4-6-13(15)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
InChIKeyZWPMZXXMRSPQRT-UHFFFAOYSA-N
XLogP2.40
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 71692042
N-(3-chloro-4-fluorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4973849
methyl 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 71754264
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41025248
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzamide
CID 4869567
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 75492066
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-indol-1-ylethyl)acetamide
CID 56723679
methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 4900058
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4870042

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide?
The IUPAC name of 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide (CID 4868879) is 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide is COc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1OC.
What is the InChIKey of 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide?
The InChIKey is ZWPMZXXMRSPQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-11-12-8-9-16(27-2)19(28-3)18(12)29-21(26)14(11)10-17(24)23-15-7-5-4-6-13(15)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide?
2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide has a molecular weight of 396.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide is sourced from PubChem (CID 4868879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).