[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate

C20H23ClO5 — CID 122645628

IUPAC[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1cc(Cl)c(C)cc1CC
InChIInChI=1S/C20H23ClO5/c1-5-14-10-13(3)16(21)11-19(14)25-12-15-17(24-6-2)8-7-9-18(15)26-20(22)23-4/h7-11H,5-6,12H2,1-4H3
InChIKeyUKKYTNNHWVHOPA-UHFFFAOYSA-N
MW378.85 g/mol
LogP5.33
Rot. Bonds7

About [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate

[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate (PubChem CID 122645628) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
PubChem CID122645628
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Name[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1cc(Cl)c(C)cc1CC
InChIInChI=1S/C20H23ClO5/c1-5-14-10-13(3)16(21)11-19(14)25-12-15-17(24-6-2)8-7-9-18(15)26-20(22)23-4/h7-11H,5-6,12H2,1-4H3
InChIKeyUKKYTNNHWVHOPA-UHFFFAOYSA-N
XLogP5.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.85
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645574
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[3-bromo-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[3-chloro-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-iodophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 160898844
[2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645579
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 159459159

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The IUPAC name of [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate (CID 122645628) is [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate.
What is the SMILES notation for [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The canonical SMILES for [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate is CCOc1cccc(OC(=O)OC)c1COc1cc(Cl)c(C)cc1CC.
What is the InChIKey of [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The InChIKey is UKKYTNNHWVHOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5/c1-5-14-10-13(3)16(21)11-19(14)25-12-15-17(24-6-2)8-7-9-18(15)26-20(22)23-4/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate has a molecular weight of 378.85 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate is sourced from PubChem (CID 122645628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).