[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate

C19H16ClF5O4 — CID 122626822

IUPAC[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
SMILESCCc1cc(C(F)F)c(OCc2c(OC(=O)OC)cccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF5O4/c1-3-10-7-11(17(21)22)16(8-14(10)20)28-9-12-13(19(23,24)25)5-4-6-15(12)29-18(26)27-2/h4-8,17H,3,9H2,1-2H3
InChIKeyWSXHOFBVRHHNDJ-UHFFFAOYSA-N
MW438.78 g/mol
LogP6.58
Rot. Bonds6

About [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate

[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate (PubChem CID 122626822) has the molecular formula C19H16ClF5O4 and a molecular weight of 438.78 g/mol. Its IUPAC name is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
PubChem CID122626822
Molecular FormulaC19H16ClF5O4
Molecular Weight438.78 g/mol
Exact Mass438.07
IUPAC Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
SMILESCCc1cc(C(F)F)c(OCc2c(OC(=O)OC)cccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF5O4/c1-3-10-7-11(17(21)22)16(8-14(10)20)28-9-12-13(19(23,24)25)5-4-6-15(12)29-18(26)27-2/h4-8,17H,3,9H2,1-2H3
InChIKeyWSXHOFBVRHHNDJ-UHFFFAOYSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,Z,E,E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethyl-2,4,6,8-nonatetraenoate
CID 12651443
Carbon dioxide;1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethyl-2,3-dimethylbenzene
CID 163677188
Ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 53743435
2-[4-[2-Chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 69251787
3-[4-[(3S)-3-[5-chloro-2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid
CID 69649484
3-[4-[4-Prop-2-enoyloxy-2,3-bis(trifluoromethyl)phenyl]phenoxy]carbonyloxypropyl 2-methylprop-2-enoate
CID 89597187
1-Chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene
CID 90888371
Prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
CID 91055857
[2-[(5-Chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122626497
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626505
[2-[(2,4-Diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122626509
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate (CID 122626822) is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate is CCc1cc(C(F)F)c(OCc2c(OC(=O)OC)cccc2C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
The InChIKey is WSXHOFBVRHHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5O4/c1-3-10-7-11(17(21)22)16(8-14(10)20)28-9-12-13(19(23,24)25)5-4-6-15(12)29-18(26)27-2/h4-8,17H,3,9H2,1-2H3.
What are the key properties of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate has a molecular weight of 438.78 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122626822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).