5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one

C21H21BrO4 — CID 171529654

IUPAC5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one
SMILESC=C(CCOCc1ccccc1)CCOc1c(Br)ccc2c1COC2=O
InChIInChI=1S/C21H21BrO4/c1-15(9-11-24-13-16-5-3-2-4-6-16)10-12-25-20-18-14-26-21(23)17(18)7-8-19(20)22/h2-8H,1,9-14H2
InChIKeyAVMPAKGPIHZVLT-UHFFFAOYSA-N
MW417.30 g/mol
LogP5.05
Rot. Bonds9

About 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one

5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one (PubChem CID 171529654) has the molecular formula C21H21BrO4 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one
PubChem CID171529654
Molecular FormulaC21H21BrO4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Name5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one
SMILESC=C(CCOCc1ccccc1)CCOc1c(Br)ccc2c1COC2=O
InChIInChI=1S/C21H21BrO4/c1-15(9-11-24-13-16-5-3-2-4-6-16)10-12-25-20-18-14-26-21(23)17(18)7-8-19(20)22/h2-8H,1,9-14H2
InChIKeyAVMPAKGPIHZVLT-UHFFFAOYSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-(2-methylidene-4-phenylmethoxybutyl)oxiran-2-yl]methanol
CID 10890262
methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate
CID 146165810
(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one
CID 170729157
5-ethenyl-4-[2-(2-methoxyethoxy)ethoxy]-3H-2-benzofuran-1-one
CID 146183931
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
3-(3-phenylmethoxypropanoyl)oxolan-2-one
CID 14808515
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
3-bromo-2-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 172915621
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid
CID 57064682

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one (CID 171529654) is 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one is C=C(CCOCc1ccccc1)CCOc1c(Br)ccc2c1COC2=O.
What is the InChIKey of 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one?
The InChIKey is AVMPAKGPIHZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO4/c1-15(9-11-24-13-16-5-3-2-4-6-16)10-12-25-20-18-14-26-21(23)17(18)7-8-19(20)22/h2-8H,1,9-14H2.
What are the key properties of 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one?
5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one has a molecular weight of 417.30 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 171529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).