2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid

C13H11ClF2O5 — CID 129247351

IUPAC2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(OC(C)=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H11ClF2O5/c1-6(12(18)19)11(20-7(2)17)8-3-4-10(9(14)5-8)21-13(15)16/h3-5,11,13H,1H2,2H3,(H,18,19)
InChIKeyCIWVHXNIDVRQEP-UHFFFAOYSA-N
MW320.68 g/mol
LogP3.19
Rot. Bonds6

About 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid

2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid (PubChem CID 129247351) has the molecular formula C13H11ClF2O5 and a molecular weight of 320.68 g/mol. Its IUPAC name is 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid
PubChem CID129247351
Molecular FormulaC13H11ClF2O5
Molecular Weight320.68 g/mol
Exact Mass320.03
IUPAC Name2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(OC(C)=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H11ClF2O5/c1-6(12(18)19)11(20-7(2)17)8-3-4-10(9(14)5-8)21-13(15)16/h3-5,11,13H,1H2,2H3,(H,18,19)
InChIKeyCIWVHXNIDVRQEP-UHFFFAOYSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alclofenac
CID 30951
3-Chloro-p-anisic acid
CID 169982
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
CID 2084
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53322834
2-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)benzyl)malonic acid
CID 54581632
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 71509613
3-(3-Chloro-4-methoxyphenyl)propionic acid
CID 10889272
(S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409274
3-[4-[(3-Chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185436

Frequently Asked Questions

What is the IUPAC name of 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid (CID 129247351) is 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid is C=C(C(=O)O)C(OC(C)=O)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid?
The InChIKey is CIWVHXNIDVRQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O5/c1-6(12(18)19)11(20-7(2)17)8-3-4-10(9(14)5-8)21-13(15)16/h3-5,11,13H,1H2,2H3,(H,18,19).
What are the key properties of 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid?
2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid has a molecular weight of 320.68 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 129247351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).