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

C18H19ClO5 — CID 122645574

IUPAC[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H19ClO5/c1-4-22-16-6-5-7-17(24-18(20)21-3)14(16)11-23-13-9-8-12(2)15(19)10-13/h5-10H,4,11H2,1-3H3
InChIKeyMMQQFKXWQSBFMC-UHFFFAOYSA-N
MW350.80 g/mol
LogP4.77
Rot. Bonds6

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

[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate (PubChem CID 122645574) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
PubChem CID122645574
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H19ClO5/c1-4-22-16-6-5-7-17(24-18(20)21-3)14(16)11-23-13-9-8-12(2)15(19)10-13/h5-10H,4,11H2,1-3H3
InChIKeyMMQQFKXWQSBFMC-UHFFFAOYSA-N
XLogP4.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 54.77
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

[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122645669
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The IUPAC name of [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate (CID 122645574) is [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate.
What is the SMILES notation for [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The canonical SMILES for [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate is CCOc1cccc(OC(=O)OC)c1COc1ccc(C)c(Cl)c1.
What is the InChIKey of [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The InChIKey is MMQQFKXWQSBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-4-22-16-6-5-7-17(24-18(20)21-3)14(16)11-23-13-9-8-12(2)15(19)10-13/h5-10H,4,11H2,1-3H3.
What are the key properties of [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate has a molecular weight of 350.80 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate is sourced from PubChem (CID 122645574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).