[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate

C17H16ClFO4 — CID 122626609

IUPAC[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(Cl)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C17H16ClFO4/c1-3-11-7-8-12(9-15(11)19)22-10-13-14(18)5-4-6-16(13)23-17(20)21-2/h4-9H,3,10H2,1-2H3
InChIKeyFXWCCVXAMKEZGP-UHFFFAOYSA-N
MW338.76 g/mol
LogP4.77
Rot. Bonds5

About [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate

[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122626609) has the molecular formula C17H16ClFO4 and a molecular weight of 338.76 g/mol. Its IUPAC name is [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
PubChem CID122626609
Molecular FormulaC17H16ClFO4
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(Cl)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C17H16ClFO4/c1-3-11-7-8-12(9-15(11)19)22-10-13-14(18)5-4-6-16(13)23-17(20)21-2/h4-9H,3,10H2,1-2H3
InChIKeyFXWCCVXAMKEZGP-UHFFFAOYSA-N
XLogP4.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 54.77
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

[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645574
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649098
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
CID 122649821
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate (CID 122626609) is [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate is CCc1ccc(OCc2c(Cl)cccc2OC(=O)OC)cc1F.
What is the InChIKey of [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is FXWCCVXAMKEZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO4/c1-3-11-7-8-12(9-15(11)19)22-10-13-14(18)5-4-6-16(13)23-17(20)21-2/h4-9H,3,10H2,1-2H3.
What are the key properties of [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate?
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 338.76 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122626609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).