[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate

C21H23ClF2O3 — CID 122626540

IUPAC[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C21H23ClF2O3/c1-4-13-8-7-9-18(27-20(25)6-3)16(13)12-26-19-11-17(22)14(5-2)10-15(19)21(23)24/h7-11,21H,4-6,12H2,1-3H3
InChIKeyWNXVLBZGKUPLSH-UHFFFAOYSA-N
MW396.86 g/mol
LogP6.30
Rot. Bonds8

About [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate

[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate (PubChem CID 122626540) has the molecular formula C21H23ClF2O3 and a molecular weight of 396.86 g/mol. Its IUPAC name is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate
PubChem CID122626540
Molecular FormulaC21H23ClF2O3
Molecular Weight396.86 g/mol
Exact Mass396.13
IUPAC Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C21H23ClF2O3/c1-4-13-8-7-9-18(27-20(25)6-3)16(13)12-26-19-11-17(22)14(5-2)10-15(19)21(23)24/h7-11,21H,4-6,12H2,1-3H3
InChIKeyWNXVLBZGKUPLSH-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 56.30
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

4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134132142
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134136175
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
CID 134155277
3-[4-[[2-(4-Chlorophenyl)phenyl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 137645347
ethyl (E,Z,E,E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethyl-2,4,6,8-nonatetraenoate
CID 12651443
ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12651444
Benzene, 1,1'-oxybis-, monochloro tris(2-methylpropyl) deriv.
CID 171868
methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12960814
1-Chloro-4-[(5-ethyl-2-methoxyphenyl)methoxy]-2-methylbenzene
CID 57398314
6-(4-Chlorophenyl)-7-(4-methoxyphenyl)-4-methyl-chromen-2-one
CID 102430059
Clofoctol, trifluoroacetate
CID 91744536
Clofoctol, pentafluoropropionate
CID 91745330

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate?
The IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate (CID 122626540) is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate is CCC(=O)Oc1cccc(CC)c1COc1cc(Cl)c(CC)cc1C(F)F.
What is the InChIKey of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate?
The InChIKey is WNXVLBZGKUPLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2O3/c1-4-13-8-7-9-18(27-20(25)6-3)16(13)12-26-19-11-17(22)14(5-2)10-15(19)21(23)24/h7-11,21H,4-6,12H2,1-3H3.
What are the key properties of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate?
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate has a molecular weight of 396.86 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate is sourced from PubChem (CID 122626540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).