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

C28H27NO6 — CID 16551304

IUPACN-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1OCC
InChIInChI=1S/C28H27NO6/c1-4-32-24-13-10-21(15-26(24)33-5-2)29-28(31)20-8-6-19(7-9-20)17-34-22-11-12-23-18(3)14-27(30)35-25(23)16-22/h6-16H,4-5,17H2,1-3H3,(H,29,31)
InChIKeyLKMULHHASVPTJB-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.73
Rot. Bonds9

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

N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide (PubChem CID 16551304) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
PubChem CID16551304
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC NameN-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1OCC
InChIInChI=1S/C28H27NO6/c1-4-32-24-13-10-21(15-26(24)33-5-2)29-28(31)20-8-6-19(7-9-20)17-34-22-11-12-23-18(3)14-27(30)35-25(23)16-22/h6-16H,4-5,17H2,1-3H3,(H,29,31)
InChIKeyLKMULHHASVPTJB-UHFFFAOYSA-N
XLogP5.73
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.73
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

4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928
[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
N'-[2-(2-fluorophenoxy)acetyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 2568378
N-(4-ethylphenyl)-4-(4-methyl-2-oxochromen-7-yl)benzamide
CID 154700876
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 17465642
1-ethyl-2-methyl-N'-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoyl]benzimidazole-5-carbohydrazide
CID 2443889
4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide (CID 16551304) is N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide is CCOc1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
The InChIKey is LKMULHHASVPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-4-32-24-13-10-21(15-26(24)33-5-2)29-28(31)20-8-6-19(7-9-20)17-34-22-11-12-23-18(3)14-27(30)35-25(23)16-22/h6-16H,4-5,17H2,1-3H3,(H,29,31).
What are the key properties of N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide?
N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide has a molecular weight of 473.53 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide is sourced from PubChem (CID 16551304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).