ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate

C17H15BrClFO4 — CID 54126006

IUPACethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate
SMILESCCOC(=O)c1cc(Br)c(OCCO)c(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H15BrClFO4/c1-2-23-17(22)11-7-12(10-3-4-15(20)14(19)9-10)16(13(18)8-11)24-6-5-21/h3-4,7-9,21H,2,5-6H2,1H3
InChIKeyNQZSVRMJKMJRRL-UHFFFAOYSA-N
MW417.66 g/mol
LogP4.46
Rot. Bonds6

About ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate

ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate (PubChem CID 54126006) has the molecular formula C17H15BrClFO4 and a molecular weight of 417.66 g/mol. Its IUPAC name is ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate
PubChem CID54126006
Molecular FormulaC17H15BrClFO4
Molecular Weight417.66 g/mol
Exact Mass415.98
IUPAC Nameethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate
SMILESCCOC(=O)c1cc(Br)c(OCCO)c(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H15BrClFO4/c1-2-23-17(22)11-7-12(10-3-4-15(20)14(19)9-10)16(13(18)8-11)24-6-5-21/h3-4,7-9,21H,2,5-6H2,1H3
InChIKeyNQZSVRMJKMJRRL-UHFFFAOYSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate?
The IUPAC name of ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate (CID 54126006) is ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate.
What is the SMILES notation for ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate?
The canonical SMILES for ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate is CCOC(=O)c1cc(Br)c(OCCO)c(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate?
The InChIKey is NQZSVRMJKMJRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFO4/c1-2-23-17(22)11-7-12(10-3-4-15(20)14(19)9-10)16(13(18)8-11)24-6-5-21/h3-4,7-9,21H,2,5-6H2,1H3.
What are the key properties of ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate?
ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate has a molecular weight of 417.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate is sourced from PubChem (CID 54126006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).