3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid

C16H22FNO3 — CID 76911951

IUPAC3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)N(CCOC)c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C16H22FNO3/c1-4-12(2)18(9-10-21-3)15-7-6-14(17)11-13(15)5-8-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyIRJQRNMMATUUHO-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.17
Rot. Bonds8

About 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid

3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76911951) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID76911951
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)N(CCOC)c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C16H22FNO3/c1-4-12(2)18(9-10-21-3)15-7-6-14(17)11-13(15)5-8-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyIRJQRNMMATUUHO-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzaldehyde
CID 54999779
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 82960967
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
N-butan-2-yl-4-fluoro-N-(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 54999850
[5-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005532
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313075
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 76911951) is 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid is CCC(C)N(CCOC)c1ccc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is IRJQRNMMATUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-4-12(2)18(9-10-21-3)15-7-6-14(17)11-13(15)5-8-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76911951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).