2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide

C24H23NO6 — CID 15949547

IUPAC2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
SMILESCOc1ccccc1C1(CC(O)(C#CCO)C(=O)Nc2ccc3c(c2)COC3=O)CC1
InChIInChI=1S/C24H23NO6/c1-30-20-6-3-2-5-19(20)23(10-11-23)15-24(29,9-4-12-26)22(28)25-17-7-8-18-16(13-17)14-31-21(18)27/h2-3,5-8,13,26,29H,10-12,14-15H2,1H3,(H,25,28)
InChIKeySTVJYYLNHCZZRE-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.15
Rot. Bonds6

About 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide

2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide (PubChem CID 15949547) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide.

Molecular Properties

Compound Name2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
PubChem CID15949547
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
SMILESCOc1ccccc1C1(CC(O)(C#CCO)C(=O)Nc2ccc3c(c2)COC3=O)CC1
InChIInChI=1S/C24H23NO6/c1-30-20-6-3-2-5-19(20)23(10-11-23)15-24(29,9-4-12-26)22(28)25-17-7-8-18-16(13-17)14-31-21(18)27/h2-3,5-8,13,26,29H,10-12,14-15H2,1H3,(H,25,28)
InChIKeySTVJYYLNHCZZRE-UHFFFAOYSA-N
XLogP2.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide?
The IUPAC name of 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide (CID 15949547) is 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide.
What is the SMILES notation for 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide?
The canonical SMILES for 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide is COc1ccccc1C1(CC(O)(C#CCO)C(=O)Nc2ccc3c(c2)COC3=O)CC1.
What is the InChIKey of 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide?
The InChIKey is STVJYYLNHCZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-30-20-6-3-2-5-19(20)23(10-11-23)15-24(29,9-4-12-26)22(28)25-17-7-8-18-16(13-17)14-31-21(18)27/h2-3,5-8,13,26,29H,10-12,14-15H2,1H3,(H,25,28).
What are the key properties of 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide?
2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide has a molecular weight of 421.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide is sourced from PubChem (CID 15949547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).