methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate

C20H19ClF2O3 — CID 118037881

IUPACmethyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2F)c(Cl)c1OC(C)C
InChIInChI=1S/C20H19ClF2O3/c1-10(2)26-19-15(20(24)25-3)9-14(11-4-5-11)17(18(19)21)13-7-6-12(22)8-16(13)23/h6-11H,4-5H2,1-3H3
InChIKeyANYFQXRQFPJATO-UHFFFAOYSA-N
MW380.82 g/mol
LogP5.74
Rot. Bonds5

About methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate

methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate (PubChem CID 118037881) has the molecular formula C20H19ClF2O3 and a molecular weight of 380.82 g/mol. Its IUPAC name is methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate
PubChem CID118037881
Molecular FormulaC20H19ClF2O3
Molecular Weight380.82 g/mol
Exact Mass380.10
IUPAC Namemethyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2F)c(Cl)c1OC(C)C
InChIInChI=1S/C20H19ClF2O3/c1-10(2)26-19-15(20(24)25-3)9-14(11-4-5-11)17(18(19)21)13-7-6-12(22)8-16(13)23/h6-11H,4-5H2,1-3H3
InChIKeyANYFQXRQFPJATO-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.82
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate (CID 118037881) is methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate is COC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2F)c(Cl)c1OC(C)C.
What is the InChIKey of methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate?
The InChIKey is ANYFQXRQFPJATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2O3/c1-10(2)26-19-15(20(24)25-3)9-14(11-4-5-11)17(18(19)21)13-7-6-12(22)8-16(13)23/h6-11H,4-5H2,1-3H3.
What are the key properties of methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate?
methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate has a molecular weight of 380.82 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate is sourced from PubChem (CID 118037881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).