4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid

C19H17F2NO4 — CID 121447466

IUPAC4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid
SMILESCOc1cccc2c1ccn2-c1cc(F)c(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C19H17F2NO4/c1-25-17-5-2-4-16-13(17)7-8-22(16)12-10-14(20)19(15(21)11-12)26-9-3-6-18(23)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,23,24)
InChIKeyNVQBTSBTTBMHFP-UHFFFAOYSA-N
MW361.34 g/mol
LogP4.16
Rot. Bonds7

About 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid

4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid (PubChem CID 121447466) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid
PubChem CID121447466
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid
SMILESCOc1cccc2c1ccn2-c1cc(F)c(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C19H17F2NO4/c1-25-17-5-2-4-16-13(17)7-8-22(16)12-10-14(20)19(15(21)11-12)26-9-3-6-18(23)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,23,24)
InChIKeyNVQBTSBTTBMHFP-UHFFFAOYSA-N
XLogP4.16
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 54.16
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

N-Methyl-5-benzyloxyindole
CID 259196
2-[(1S)-5-{3-[(1-methyl-4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776391
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726604
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
CID 118726605
(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 9913132
(E)-3-[3-(2-Butoxy-3,5-diisopropyl-phenyl)-1-methyl-1H-indol-5-yl]-but-2-enoic acid
CID 10225689
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-4-yloxy)-butyric acid
CID 10499991
1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348
4-(1-Benzyl-3-carbamoylmethyl-1H-indol-5-yloxy)-butyric acid
CID 10595053
(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 10791412
2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11640895

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid (CID 121447466) is 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid is COc1cccc2c1ccn2-c1cc(F)c(OCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid?
The InChIKey is NVQBTSBTTBMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-25-17-5-2-4-16-13(17)7-8-22(16)12-10-14(20)19(15(21)11-12)26-9-3-6-18(23)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,23,24).
What are the key properties of 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid has a molecular weight of 361.34 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(4-methoxyindol-1-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).