N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C22H21NO6 — CID 54691348

IUPACN-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
InChIKeyNMCFFEJWADWZTI-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.98
Rot. Bonds4

About N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 54691348) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID54691348
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC NameN-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
InChIKeyNMCFFEJWADWZTI-UHFFFAOYSA-N
XLogP3.98
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 54691348) is N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is NMCFFEJWADWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27).
What are the key properties of N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 395.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 54691348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).