(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid

C16H12ClFO3 — CID 115956966

IUPAC(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ccccc1Cl
InChIInChI=1S/C16H12ClFO3/c17-13-6-2-1-4-12(13)10-21-16-11(8-9-15(19)20)5-3-7-14(16)18/h1-9H,10H2,(H,19,20)/b9-8+
InChIKeyGGCWEDXABOIVKE-CMDGGOBGSA-N
MW306.72 g/mol
LogP4.16
Rot. Bonds5

About (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 115956966) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
PubChem CID115956966
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ccccc1Cl
InChIInChI=1S/C16H12ClFO3/c17-13-6-2-1-4-12(13)10-21-16-11(8-9-15(19)20)5-3-7-14(16)18/h1-9H,10H2,(H,19,20)/b9-8+
InChIKeyGGCWEDXABOIVKE-CMDGGOBGSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 54.16
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-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methanol
CID 112613091
3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988139
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid (CID 115956966) is (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(F)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is GGCWEDXABOIVKE-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12ClFO3/c17-13-6-2-1-4-12(13)10-21-16-11(8-9-15(19)20)5-3-7-14(16)18/h1-9H,10H2,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 306.72 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115956966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).