ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate

C17H16ClFO3 — CID 90423752

IUPACethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate
SMILESCCOC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C17H16ClFO3/c1-3-21-15-10-12(17(20)22-4-2)9-14(18)16(15)11-5-7-13(19)8-6-11/h5-10H,3-4H2,1-2H3
InChIKeyDCRGYMSWCSZZGK-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.72
Rot. Bonds5

About ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate

ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate (PubChem CID 90423752) has the molecular formula C17H16ClFO3 and a molecular weight of 322.76 g/mol. Its IUPAC name is ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate
PubChem CID90423752
Molecular FormulaC17H16ClFO3
Molecular Weight322.76 g/mol
Exact Mass322.08
IUPAC Nameethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate
SMILESCCOC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C17H16ClFO3/c1-3-21-15-10-12(17(20)22-4-2)9-14(18)16(15)11-5-7-13(19)8-6-11/h5-10H,3-4H2,1-2H3
InChIKeyDCRGYMSWCSZZGK-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate?
The IUPAC name of ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate (CID 90423752) is ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate?
The canonical SMILES for ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate is CCOC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(OCC)c1.
What is the InChIKey of ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate?
The InChIKey is DCRGYMSWCSZZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO3/c1-3-21-15-10-12(17(20)22-4-2)9-14(18)16(15)11-5-7-13(19)8-6-11/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate?
ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate has a molecular weight of 322.76 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-ethoxy-4-(4-fluorophenyl)benzoate is sourced from PubChem (CID 90423752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).