methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate

C21H18ClFN2O4 — CID 72971600

IUPACmethyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate
SMILESCOC(=O)C(=COCF)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClFN2O4/c1-27-21(26)19(13-28-14-23)18-5-3-2-4-15(18)12-29-20-10-11-25(24-20)17-8-6-16(22)7-9-17/h2-11,13H,12,14H2,1H3
InChIKeyOHYMLAPADUHAIY-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.56
Rot. Bonds8

About methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate

methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate (PubChem CID 72971600) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate
PubChem CID72971600
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate
SMILESCOC(=O)C(=COCF)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClFN2O4/c1-27-21(26)19(13-28-14-23)18-5-3-2-4-15(18)12-29-20-10-11-25(24-20)17-8-6-16(22)7-9-17/h2-11,13H,12,14H2,1H3
InChIKeyOHYMLAPADUHAIY-UHFFFAOYSA-N
XLogP4.56
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 6422843
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxy-3-methylurea
CID 142124179
3-[(2-bromophenyl)methoxy]-1-(4-chlorophenyl)pyrazole
CID 67042683
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;methyl(tritio)phosphane
CID 159909178
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-phenylhydroxylamine
CID 172560765
2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyacetaldehyde
CID 121269425
3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 50915145
[(Z)-4-[1-(4-chlorophenyl)pyrazol-3-yl]oxybut-2-en-2-yl] N-methoxycarbamate
CID 140658305
ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine
CID 159074793
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
CID 57003306
methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate?
The IUPAC name of methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate (CID 72971600) is methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate is COC(=O)C(=COCF)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate?
The InChIKey is OHYMLAPADUHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-27-21(26)19(13-28-14-23)18-5-3-2-4-15(18)12-29-20-10-11-25(24-20)17-8-6-16(22)7-9-17/h2-11,13H,12,14H2,1H3.
What are the key properties of methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate?
methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate has a molecular weight of 416.84 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate is sourced from PubChem (CID 72971600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).