5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid

C28H38O5 — CID 10049635

IUPAC5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
SMILESCCCc1cc(CC(C)(C)C)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIInChI=1S/C28H38O5/c1-6-9-21-16-20(18-27(3,4)5)10-12-24(21)32-15-8-14-31-23-11-13-25-22(17-23)19-28(7-2,33-25)26(29)30/h10-13,16-17H,6-9,14-15,18-19H2,1-5H3,(H,29,30)
InChIKeyUGDBCWMWCMYMBN-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.24
Rot. Bonds11

About 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid

5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid (PubChem CID 10049635) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
PubChem CID10049635
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
SMILESCCCc1cc(CC(C)(C)C)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIInChI=1S/C28H38O5/c1-6-9-21-16-20(18-27(3,4)5)10-12-24(21)32-15-8-14-31-23-11-13-25-22(17-23)19-28(7-2,33-25)26(29)30/h10-13,16-17H,6-9,14-15,18-19H2,1-5H3,(H,29,30)
InChIKeyUGDBCWMWCMYMBN-UHFFFAOYSA-N
XLogP6.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 10005136
(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
CID 10096476
7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
CID 21303593
3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propan-1-amine
CID 14251086
(2S)-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
CID 10207242
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
[(2R)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-yl] hydrogen carbonate
CID 69302740
(2R)-2-tert-butyl-5-[2-[2-chloro-4-(1,1-difluoroethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid;(2R)-2-tert-butyl-5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid;(2R)-5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid;5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylic acid;(2R)-5-[4-[2-chloro-4-(trifluoromethoxy)phenoxy]butyl]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid;(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 160507917
(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 11363175
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
CID 117379442
7-[3-[2-propyl-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene
CID 142158583

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid (CID 10049635) is 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid is CCCc1cc(CC(C)(C)C)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2.
What is the InChIKey of 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is UGDBCWMWCMYMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-6-9-21-16-20(18-27(3,4)5)10-12-24(21)32-15-8-14-31-23-11-13-25-22(17-23)19-28(7-2,33-25)26(29)30/h10-13,16-17H,6-9,14-15,18-19H2,1-5H3,(H,29,30).
What are the key properties of 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 454.61 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 10049635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).