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

C19H19ClF2O4 — CID 122626817

IUPAC[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate
SMILESCCc1cc(C(F)F)c(OCc2c(C)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C19H19ClF2O4/c1-4-12-8-13(18(21)22)17(9-15(12)20)25-10-14-11(2)6-5-7-16(14)26-19(23)24-3/h5-9,18H,4,10H2,1-3H3
InChIKeyKDLFGLKUBULXEI-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.87
Rot. Bonds6

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

[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate (PubChem CID 122626817) has the molecular formula C19H19ClF2O4 and a molecular weight of 384.81 g/mol. Its IUPAC name is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate
PubChem CID122626817
Molecular FormulaC19H19ClF2O4
Molecular Weight384.81 g/mol
Exact Mass384.09
IUPAC Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate
SMILESCCc1cc(C(F)F)c(OCc2c(C)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C19H19ClF2O4/c1-4-12-8-13(18(21)22)17(9-15(12)20)25-10-14-11(2)6-5-7-16(14)26-19(23)24-3/h5-9,18H,4,10H2,1-3H3
InChIKeyKDLFGLKUBULXEI-UHFFFAOYSA-N
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.87
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

CID 12651443
CID 12651443
CID 171868
CID 171868
CID 163677188
CID 163677188
CID 91744536
CID 91744536
CID 53743435
CID 53743435
CID 67119074
CID 67119074
CID 69251787
CID 69251787
CID 69649484
CID 69649484
CID 70003023
CID 70003023
CID 89391109
CID 89391109
CID 89594746
CID 89594746
CID 91055857
CID 91055857

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate?
The IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate (CID 122626817) is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate.
What is the SMILES notation for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate?
The canonical SMILES for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate is CCc1cc(C(F)F)c(OCc2c(C)cccc2OC(=O)OC)cc1Cl.
What is the InChIKey of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate?
The InChIKey is KDLFGLKUBULXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2O4/c1-4-12-8-13(18(21)22)17(9-15(12)20)25-10-14-11(2)6-5-7-16(14)26-19(23)24-3/h5-9,18H,4,10H2,1-3H3.
What are the key properties of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate?
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate has a molecular weight of 384.81 g/mol, XLogP of 5.87, 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-methylphenyl] methyl carbonate is sourced from PubChem (CID 122626817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).