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

C20H21ClF2O4 — CID 122626821

IUPAC[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C20H21ClF2O4/c1-4-12-9-13(20(22)23)18(10-15(12)21)26-11-14-16(25-3)7-6-8-17(14)27-19(24)5-2/h6-10,20H,4-5,11H2,1-3H3
InChIKeyRPTZPPZCTWXCKL-UHFFFAOYSA-N
MW398.83 g/mol
LogP5.74
Rot. Bonds8

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

[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate (PubChem CID 122626821) has the molecular formula C20H21ClF2O4 and a molecular weight of 398.83 g/mol. Its IUPAC name is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate
PubChem CID122626821
Molecular FormulaC20H21ClF2O4
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C20H21ClF2O4/c1-4-12-9-13(20(22)23)18(10-15(12)21)26-11-14-16(25-3)7-6-8-17(14)27-19(24)5-2/h6-10,20H,4-5,11H2,1-3H3
InChIKeyRPTZPPZCTWXCKL-UHFFFAOYSA-N
XLogP5.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
7-[(3-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 2174061
3,4-Dimethyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one
CID 14798399
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
{7-[(2-chloro-6-fluorobenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid
CID 1293158
Methyl 7-[2-(4-chlorophenyl)ethoxy]-2-oxochromene-3-carboxylate
CID 76328920
7-[(3-Chlorophenyl)methoxy]-4-propoxychromen-2-one
CID 76335402
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155552462

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate?
The IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate (CID 122626821) is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate is CCC(=O)Oc1cccc(OC)c1COc1cc(Cl)c(CC)cc1C(F)F.
What is the InChIKey of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate?
The InChIKey is RPTZPPZCTWXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2O4/c1-4-12-9-13(20(22)23)18(10-15(12)21)26-11-14-16(25-3)7-6-8-17(14)27-19(24)5-2/h6-10,20H,4-5,11H2,1-3H3.
What are the key properties of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate?
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate has a molecular weight of 398.83 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate is sourced from PubChem (CID 122626821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).