3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid

C13H11ClF2O4 — CID 170837641

IUPAC3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1cccc(OC(F)F)c1C=CC(=O)O
InChIInChI=1S/C13H11ClF2O4/c1-7(17)12(14)9-3-2-4-10(20-13(15)16)8(9)5-6-11(18)19/h2-6,12-13H,1H3,(H,18,19)
InChIKeyYIXBWEWORFXSGH-UHFFFAOYSA-N
MW304.68 g/mol
LogP3.25
Rot. Bonds6

About 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid

3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 170837641) has the molecular formula C13H11ClF2O4 and a molecular weight of 304.68 g/mol. Its IUPAC name is 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID170837641
Molecular FormulaC13H11ClF2O4
Molecular Weight304.68 g/mol
Exact Mass304.03
IUPAC Name3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1cccc(OC(F)F)c1C=CC(=O)O
InChIInChI=1S/C13H11ClF2O4/c1-7(17)12(14)9-3-2-4-10(20-13(15)16)8(9)5-6-11(18)19/h2-6,12-13H,1H3,(H,18,19)
InChIKeyYIXBWEWORFXSGH-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.68
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 131320774
(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
CID 171026138
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid (CID 170837641) is 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid is CC(=O)C(Cl)c1cccc(OC(F)F)c1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is YIXBWEWORFXSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O4/c1-7(17)12(14)9-3-2-4-10(20-13(15)16)8(9)5-6-11(18)19/h2-6,12-13H,1H3,(H,18,19).
What are the key properties of 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid?
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 304.68 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170837641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).