N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide

C26H23NO4 — CID 7946928

IUPACN-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)c1C
InChIInChI=1S/C26H23NO4/c1-16-5-4-6-23(18(16)3)27-26(29)20-9-7-19(8-10-20)15-30-21-11-12-22-17(2)13-25(28)31-24(22)14-21/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyQKBKFSLCPUQMLQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.55
Rot. Bonds5

About N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide

N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide (PubChem CID 7946928) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
PubChem CID7946928
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC NameN-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)c1C
InChIInChI=1S/C26H23NO4/c1-16-5-4-6-23(18(16)3)27-26(29)20-9-7-19(8-10-20)15-30-21-11-12-22-17(2)13-25(28)31-24(22)14-21/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyQKBKFSLCPUQMLQ-UHFFFAOYSA-N
XLogP5.55
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.55
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

4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 16551304
N-(2,3-dimethylphenyl)-4-(phenoxymethyl)benzamide
CID 7946940
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 17465642
N'-[2-(2-fluorophenoxy)acetyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 2568378
[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2377046
N'-[2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 43003010
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
1-ethyl-2-methyl-N'-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoyl]benzimidazole-5-carbohydrazide
CID 2443889

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide (CID 7946928) is N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide is Cc1cccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The InChIKey is QKBKFSLCPUQMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-16-5-4-6-23(18(16)3)27-26(29)20-9-7-19(8-10-20)15-30-21-11-12-22-17(2)13-25(28)31-24(22)14-21/h4-14H,15H2,1-3H3,(H,27,29).
What are the key properties of N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide is sourced from PubChem (CID 7946928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).