(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid

C14H17FO3 — CID 109375600

IUPAC(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)OCc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H17FO3/c1-3-10(2)18-9-12-6-4-11(8-13(12)15)5-7-14(16)17/h4-8,10H,3,9H2,1-2H3,(H,16,17)/b7-5+
InChIKeyZLLXLVCKCSJFOE-FNORWQNLSA-N
MW252.28 g/mol
LogP3.24
Rot. Bonds6

About (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 109375600) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID109375600
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)OCc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H17FO3/c1-3-10(2)18-9-12-6-4-11(8-13(12)15)5-7-14(16)17/h4-8,10H,3,9H2,1-2H3,(H,16,17)/b7-5+
InChIKeyZLLXLVCKCSJFOE-FNORWQNLSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987116
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
4-(butan-2-yloxymethyl)-3-fluoroaniline
CID 64768893
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 77102521

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid (CID 109375600) is (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid is CCC(C)OCc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is ZLLXLVCKCSJFOE-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17FO3/c1-3-10(2)18-9-12-6-4-11(8-13(12)15)5-7-14(16)17/h4-8,10H,3,9H2,1-2H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).