(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid

C14H15FO4 — CID 135374941

IUPAC(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C14H15FO4/c1-14(2,3)19-13(18)10-5-4-9(11(15)8-10)6-7-12(16)17/h4-8H,1-3H3,(H,16,17)/b7-6+
InChIKeyFKUPMTLUHFWPFH-VOTSOKGWSA-N
MW266.27 g/mol
LogP2.88
Rot. Bonds3

About (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid (PubChem CID 135374941) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
PubChem CID135374941
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C14H15FO4/c1-14(2,3)19-13(18)10-5-4-9(11(15)8-10)6-7-12(16)17/h4-8H,1-3H3,(H,16,17)/b7-6+
InChIKeyFKUPMTLUHFWPFH-VOTSOKGWSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.88
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

3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953
tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
CID 168533667
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid (CID 135374941) is (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)c1ccc(/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The InChIKey is FKUPMTLUHFWPFH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15FO4/c1-14(2,3)19-13(18)10-5-4-9(11(15)8-10)6-7-12(16)17/h4-8H,1-3H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135374941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).