7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid

C21H22O5 — CID 171529627

IUPAC7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid
SMILESCC1(CCCOCc2ccccc2)COc2c1ccc(C(=O)O)c2C=O
InChIInChI=1S/C21H22O5/c1-21(10-5-11-25-13-15-6-3-2-4-7-15)14-26-19-17(12-22)16(20(23)24)8-9-18(19)21/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKeyGUJPAPGZQATCJP-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.84
Rot. Bonds8

About 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid

7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid (PubChem CID 171529627) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid
PubChem CID171529627
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid
SMILESCC1(CCCOCc2ccccc2)COc2c1ccc(C(=O)O)c2C=O
InChIInChI=1S/C21H22O5/c1-21(10-5-11-25-13-15-6-3-2-4-7-15)14-26-19-17(12-22)16(20(23)24)8-9-18(19)21/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKeyGUJPAPGZQATCJP-UHFFFAOYSA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 170729691
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945
(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
CID 11846077
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
2-oxo-5-phenylmethoxypentanal
CID 166844444
acetic acid;butoxymethylbenzene
CID 139463153
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
CID 119240384
2-(4-phenylmethoxybutanoylamino)pyridine-3-carboxylic acid
CID 23151222

Frequently Asked Questions

What is the IUPAC name of 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid?
The IUPAC name of 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid (CID 171529627) is 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid is CC1(CCCOCc2ccccc2)COc2c1ccc(C(=O)O)c2C=O.
What is the InChIKey of 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid?
The InChIKey is GUJPAPGZQATCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(10-5-11-25-13-15-6-3-2-4-7-15)14-26-19-17(12-22)16(20(23)24)8-9-18(19)21/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid?
7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid has a molecular weight of 354.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 171529627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).