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

C15H9Cl2FO3 — CID 114859072

IUPAC(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C15H9Cl2FO3/c16-10-5-6-12(9(8-10)4-7-14(19)20)21-13-3-1-2-11(17)15(13)18/h1-8H,(H,19,20)/b7-4+
InChIKeyZDZHKBFGJWRGBX-QPJJXVBHSA-N
MW327.14 g/mol
LogP5.02
Rot. Bonds4

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

(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 114859072) has the molecular formula C15H9Cl2FO3 and a molecular weight of 327.14 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID114859072
Molecular FormulaC15H9Cl2FO3
Molecular Weight327.14 g/mol
Exact Mass325.99
IUPAC Name(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C15H9Cl2FO3/c16-10-5-6-12(9(8-10)4-7-14(19)20)21-13-3-1-2-11(17)15(13)18/h1-8H,(H,19,20)/b7-4+
InChIKeyZDZHKBFGJWRGBX-QPJJXVBHSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.14
LogP ≤ 55.02
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-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 116689639
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
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
2-(3-chloro-2-fluorophenoxy)-5-fluorobenzaldehyde
CID 116689347
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
CID 77076847
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid (CID 114859072) is (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)ccc1Oc1cccc(Cl)c1F.
What is the InChIKey of (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZDZHKBFGJWRGBX-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H9Cl2FO3/c16-10-5-6-12(9(8-10)4-7-14(19)20)21-13-3-1-2-11(17)15(13)18/h1-8H,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 327.14 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114859072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).