(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid

C18H14F4O2 — CID 122214214

IUPAC(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)c(F)c(CCCc2ccccc2)c(F)c1F
InChIInChI=1S/C18H14F4O2/c19-15-12(8-4-7-11-5-2-1-3-6-11)16(20)18(22)13(17(15)21)9-10-14(23)24/h1-3,5-6,9-10H,4,7-8H2,(H,23,24)/b10-9+
InChIKeyQDDNXMMBOIUBJQ-MDZDMXLPSA-N
MW338.30 g/mol
LogP4.52
Rot. Bonds6

About (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid

(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid (PubChem CID 122214214) has the molecular formula C18H14F4O2 and a molecular weight of 338.30 g/mol. Its IUPAC name is (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid
PubChem CID122214214
Molecular FormulaC18H14F4O2
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)c(F)c(CCCc2ccccc2)c(F)c1F
InChIInChI=1S/C18H14F4O2/c19-15-12(8-4-7-11-5-2-1-3-6-11)16(20)18(22)13(17(15)21)9-10-14(23)24/h1-3,5-6,9-10H,4,7-8H2,(H,23,24)/b10-9+
InChIKeyQDDNXMMBOIUBJQ-MDZDMXLPSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
CID 162266552
3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
CID 135532975
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393808
CID 159131095
CID 159131095
1,4-bis(3-phenylpropyl)benzene
CID 59467322
4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
CID 67711004
(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid
CID 68519223
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
azane;(2E,4E)-hexa-2,4-dienoic acid;3-phenylpropan-1-ol
CID 174845810
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid (CID 122214214) is (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(F)c(F)c(CCCc2ccccc2)c(F)c1F.
What is the InChIKey of (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid?
The InChIKey is QDDNXMMBOIUBJQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14F4O2/c19-15-12(8-4-7-11-5-2-1-3-6-11)16(20)18(22)13(17(15)21)9-10-14(23)24/h1-3,5-6,9-10H,4,7-8H2,(H,23,24)/b10-9+.
What are the key properties of (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid?
(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid has a molecular weight of 338.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 122214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).