[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate

C18H18ClFO3 — CID 122645889

IUPAC[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1Cl
InChIInChI=1S/C18H18ClFO3/c1-4-18(21)23-16-7-5-6-11(2)13(16)10-22-17-9-15(20)12(3)8-14(17)19/h5-9H,4,10H2,1-3H3
InChIKeyNIMUAFFMQPEJRL-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.99
Rot. Bonds5

About [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate

[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate (PubChem CID 122645889) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
PubChem CID122645889
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1Cl
InChIInChI=1S/C18H18ClFO3/c1-4-18(21)23-16-7-5-6-11(2)13(16)10-22-17-9-15(20)12(3)8-14(17)19/h5-9H,4,10H2,1-3H3
InChIKeyNIMUAFFMQPEJRL-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
The IUPAC name of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate (CID 122645889) is [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate.
What is the SMILES notation for [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
The canonical SMILES for [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate is CCC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1Cl.
What is the InChIKey of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
The InChIKey is NIMUAFFMQPEJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-4-18(21)23-16-7-5-6-11(2)13(16)10-22-17-9-15(20)12(3)8-14(17)19/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate has a molecular weight of 336.79 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate is sourced from PubChem (CID 122645889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).