(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid

C15H9ClF2O3 — CID 116689639

IUPAC(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C15H9ClF2O3/c16-11-2-1-3-13(15(11)18)21-12-6-5-10(17)8-9(12)4-7-14(19)20/h1-8H,(H,19,20)/b7-4+
InChIKeyZDUUIBSRDXYPIP-QPJJXVBHSA-N
MW310.68 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 116689639) has the molecular formula C15H9ClF2O3 and a molecular weight of 310.68 g/mol. Its IUPAC name is (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID116689639
Molecular FormulaC15H9ClF2O3
Molecular Weight310.68 g/mol
Exact Mass310.02
IUPAC Name(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C15H9ClF2O3/c16-11-2-1-3-13(15(11)18)21-12-6-5-10(17)8-9(12)4-7-14(19)20/h1-8H,(H,19,20)/b7-4+
InChIKeyZDUUIBSRDXYPIP-QPJJXVBHSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 54.51
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-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621
2-(3-chloro-2-fluorophenoxy)-5-fluorobenzaldehyde
CID 116689347
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
1-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]ethanol
CID 116689382

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (CID 116689639) is (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1Oc1cccc(Cl)c1F.
What is the InChIKey of (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is ZDUUIBSRDXYPIP-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H9ClF2O3/c16-11-2-1-3-13(15(11)18)21-12-6-5-10(17)8-9(12)4-7-14(19)20/h1-8H,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 310.68 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 116689639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).