N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

C21H19NO6 — CID 154091225

IUPACN-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)CCc2cc(C(=O)Nc3c(O)c4ccc(O)cc4oc3=O)ccc2O1
InChIInChI=1S/C21H19NO6/c1-21(2)8-7-11-9-12(3-6-15(11)28-21)19(25)22-17-18(24)14-5-4-13(23)10-16(14)27-20(17)26/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,22,25)
InChIKeyQFXACCLCGONXAK-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.56
Rot. Bonds2

About N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (PubChem CID 154091225) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound NameN-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
PubChem CID154091225
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC NameN-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)CCc2cc(C(=O)Nc3c(O)c4ccc(O)cc4oc3=O)ccc2O1
InChIInChI=1S/C21H19NO6/c1-21(2)8-7-11-9-12(3-6-15(11)28-21)19(25)22-17-18(24)14-5-4-13(23)10-16(14)27-20(17)26/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,22,25)
InChIKeyQFXACCLCGONXAK-UHFFFAOYSA-N
XLogP3.56
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (CID 154091225) is N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is CC1(C)CCc2cc(C(=O)Nc3c(O)c4ccc(O)cc4oc3=O)ccc2O1.
What is the InChIKey of N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The InChIKey is QFXACCLCGONXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-21(2)8-7-11-9-12(3-6-15(11)28-21)19(25)22-17-18(24)14-5-4-13(23)10-16(14)27-20(17)26/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,22,25).
What are the key properties of N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 154091225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).