3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid

C15H10ClFO3 — CID 76886621

IUPAC3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1Oc1ccc(F)cc1Cl
InChIInChI=1S/C15H10ClFO3/c16-12-9-11(17)6-7-14(12)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-9H,(H,18,19)
InChIKeyBDSHMGXWHAUBBP-UHFFFAOYSA-N
MW292.69 g/mol
LogP4.37
Rot. Bonds4

About 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid

3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 76886621) has the molecular formula C15H10ClFO3 and a molecular weight of 292.69 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID76886621
Molecular FormulaC15H10ClFO3
Molecular Weight292.69 g/mol
Exact Mass292.03
IUPAC Name3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1Oc1ccc(F)cc1Cl
InChIInChI=1S/C15H10ClFO3/c16-12-9-11(17)6-7-14(12)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-9H,(H,18,19)
InChIKeyBDSHMGXWHAUBBP-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 54.37
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

3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 116689639
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid (CID 76886621) is 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1Oc1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is BDSHMGXWHAUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO3/c16-12-9-11(17)6-7-14(12)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-9H,(H,18,19).
What are the key properties of 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid?
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 292.69 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76886621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).