N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide

C27H23NO7 — CID 10576427

IUPACN-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22-25(18-5-12-23-24(14-18)34-15-33-23)26(30)35-27(22,31)19-6-10-21(32-2)11-7-19/h3-12,14,31H,13,15H2,1-2H3,(H,28,29)
InChIKeyKJNXTLHIZCKQRF-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.78
Rot. Bonds6

About N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide

N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide (PubChem CID 10576427) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide
PubChem CID10576427
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC NameN-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22-25(18-5-12-23-24(14-18)34-15-33-23)26(30)35-27(22,31)19-6-10-21(32-2)11-7-19/h3-12,14,31H,13,15H2,1-2H3,(H,28,29)
InChIKeyKJNXTLHIZCKQRF-UHFFFAOYSA-N
XLogP3.78
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide (CID 10576427) is N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide?
The InChIKey is KJNXTLHIZCKQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22-25(18-5-12-23-24(14-18)34-15-33-23)26(30)35-27(22,31)19-6-10-21(32-2)11-7-19/h3-12,14,31H,13,15H2,1-2H3,(H,28,29).
What are the key properties of N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide?
N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide has a molecular weight of 473.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 10576427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).