[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate

C28H27NO5 — CID 134145563

IUPAC[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc(O)cc3)cc2)oc2ccccc12
InChIInChI=1S/C28H27NO5/c1-18(2)16-29-28(32)26-23-5-3-4-6-24(23)34-27(26)21-11-7-20(8-12-21)17-33-25(31)15-19-9-13-22(30)14-10-19/h3-14,18,30H,15-17H2,1-2H3,(H,29,32)
InChIKeyIWGFZPLRNHZRPZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.48
Rot. Bonds8

About [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate

[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 134145563) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID134145563
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc(O)cc3)cc2)oc2ccccc12
InChIInChI=1S/C28H27NO5/c1-18(2)16-29-28(32)26-23-5-3-4-6-24(23)34-27(26)21-11-7-20(8-12-21)17-33-25(31)15-19-9-13-22(30)14-10-19/h3-14,18,30H,15-17H2,1-2H3,(H,29,32)
InChIKeyIWGFZPLRNHZRPZ-UHFFFAOYSA-N
XLogP5.48
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
2-Methylbenzofuran, 25
CID 25138262
2-Isopropylbenzofuran, 28
CID 25138265
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468653
3-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275424
4-[2-(6-{[Bis-(4-fluoro-phenyl)-methyl]-carbamoyl}-benzofuran-2-yl)-phenoxy]-butyric acid
CID 9915286
4-[2-(6-{[Bis-(4-methoxy-phenyl)-methyl]-carbamoyl}-benzofuran-2-yl)-phenoxy]-butyric acid
CID 10076629
4-{2-[6-(Benzhydryl-carbamoyl)-benzofuran-2-yl]-phenoxy}-butyric acid
CID 10436202
2-(4-fluorophenyl)-N-methyl-5-[3-(propan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 53468460
5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468654
5-[3-(benzylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468850
4-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275156

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate (CID 134145563) is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate is CC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc(O)cc3)cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is IWGFZPLRNHZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-18(2)16-29-28(32)26-23-5-3-4-6-24(23)34-27(26)21-11-7-20(8-12-21)17-33-25(31)15-19-9-13-22(30)14-10-19/h3-14,18,30H,15-17H2,1-2H3,(H,29,32).
What are the key properties of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate?
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 457.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 134145563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).