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

C14H13ClF2O5 — CID 129247958

IUPACmethyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H13ClF2O5/c1-7(13(19)20-3)12(21-8(2)18)9-4-5-11(10(15)6-9)22-14(16)17/h4-6,12,14H,1H2,2-3H3
InChIKeyWEANMXIVMBHKRI-UHFFFAOYSA-N
MW334.70 g/mol
LogP3.27
Rot. Bonds6

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

methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate (PubChem CID 129247958) has the molecular formula C14H13ClF2O5 and a molecular weight of 334.70 g/mol. Its IUPAC name is methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
PubChem CID129247958
Molecular FormulaC14H13ClF2O5
Molecular Weight334.70 g/mol
Exact Mass334.04
IUPAC Namemethyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H13ClF2O5/c1-7(13(19)20-3)12(21-8(2)18)9-4-5-11(10(15)6-9)22-14(16)17/h4-6,12,14H,1H2,2-3H3
InChIKeyWEANMXIVMBHKRI-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.70
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
CID 131974450
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate
CID 166695703
methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
CID 155255153
acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
CID 158150253
methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
CID 11222452
methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
CID 129247605
[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
CID 46884765
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate (CID 129247958) is methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate?
The InChIKey is WEANMXIVMBHKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2O5/c1-7(13(19)20-3)12(21-8(2)18)9-4-5-11(10(15)6-9)22-14(16)17/h4-6,12,14H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate?
methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate has a molecular weight of 334.70 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate is sourced from PubChem (CID 129247958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).