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

C18H19ClO4 — CID 122649377

IUPAC[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(Cl)cccc2OC(=O)OC)c(C)c1
InChIInChI=1S/C18H19ClO4/c1-4-13-8-9-16(12(2)10-13)22-11-14-15(19)6-5-7-17(14)23-18(20)21-3/h5-10H,4,11H2,1-3H3
InChIKeyVQMMOPHHHWOMJX-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.94
Rot. Bonds5

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

[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122649377) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122649377
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(Cl)cccc2OC(=O)OC)c(C)c1
InChIInChI=1S/C18H19ClO4/c1-4-13-8-9-16(12(2)10-13)22-11-14-15(19)6-5-7-17(14)23-18(20)21-3/h5-10H,4,11H2,1-3H3
InChIKeyVQMMOPHHHWOMJX-UHFFFAOYSA-N
XLogP4.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.94
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

S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
CID 126588813
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate (CID 122649377) is [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate is CCc1ccc(OCc2c(Cl)cccc2OC(=O)OC)c(C)c1.
What is the InChIKey of [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is VQMMOPHHHWOMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-4-13-8-9-16(12(2)10-13)22-11-14-15(19)6-5-7-17(14)23-18(20)21-3/h5-10H,4,11H2,1-3H3.
What are the key properties of [3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate?
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 334.80 g/mol, XLogP of 4.94, 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-2-methylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122649377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).