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

C18H18ClFO3 — CID 122626750

IUPAC[3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1ccc(CC)cc1F
InChIInChI=1S/C18H18ClFO3/c1-3-12-8-9-17(15(20)10-12)22-11-13-14(19)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeySLAXFOCRXVWYNW-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.94
Rot. Bonds6

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

[3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate (PubChem CID 122626750) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
PubChem CID122626750
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name[3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1ccc(CC)cc1F
InChIInChI=1S/C18H18ClFO3/c1-3-12-8-9-17(15(20)10-12)22-11-13-14(19)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeySLAXFOCRXVWYNW-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-chlorobenzyl)oxy]-3,4-dimethyl-2H-chromen-2-one
CID 882845
7-[(2-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 1319282
7-[(3-chlorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 882744
7-[(2-Chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 1335227
6-Chloro-4-(3-fluoro-4-methoxyphenyl)coumarin
CID 132961420
Ethyl 7-chloro-2-oxo-4-phenyl-chromene-3-carboxylate
CID 73353879
7-[(2-chloro-6-fluorobenzyl)oxy]-4-methyl-2H-chromen-2-one
CID 342450
2-[7-[(2-Chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1292929
3-[4-[(2-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 82051616
3-[4-[(2-Chloro-5-methylphenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137638355
3-[4-[3-(3-Chlorophenoxy)propoxy]phenyl]-2,2-dideuteriopropanoic acid
CID 145992170
(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid
CID 166632220

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate (CID 122626750) is [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Cl)c1COc1ccc(CC)cc1F.
What is the InChIKey of [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
The InChIKey is SLAXFOCRXVWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-3-12-8-9-17(15(20)10-12)22-11-13-14(19)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
[3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate has a molecular weight of 336.79 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).