ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate

C17H17FO4 — CID 90423909

IUPACethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
SMILESCCOC(=O)c1cc(O)c(-c2ccccc2)c(OCC)c1F
InChIInChI=1S/C17H17FO4/c1-3-21-16-14(11-8-6-5-7-9-11)13(19)10-12(15(16)18)17(20)22-4-2/h5-10,19H,3-4H2,1-2H3
InChIKeyQYPDWWVBHQYTFL-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.77
Rot. Bonds5

About ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate

ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate (PubChem CID 90423909) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
PubChem CID90423909
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Nameethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
SMILESCCOC(=O)c1cc(O)c(-c2ccccc2)c(OCC)c1F
InChIInChI=1S/C17H17FO4/c1-3-21-16-14(11-8-6-5-7-9-11)13(19)10-12(15(16)18)17(20)22-4-2/h5-10,19H,3-4H2,1-2H3
InChIKeyQYPDWWVBHQYTFL-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 4-fluoro-3-methyl-9-phenylacridine-1-carboxylate
CID 175227230
ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate
CID 168781030
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-phenylbenzoate
CID 56647866
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 3-amino-2-fluorobenzoate
CID 46311258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate?
The IUPAC name of ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate (CID 90423909) is ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate.
What is the SMILES notation for ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate?
The canonical SMILES for ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate is CCOC(=O)c1cc(O)c(-c2ccccc2)c(OCC)c1F.
What is the InChIKey of ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate?
The InChIKey is QYPDWWVBHQYTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4/c1-3-21-16-14(11-8-6-5-7-9-11)13(19)10-12(15(16)18)17(20)22-4-2/h5-10,19H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate?
ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate has a molecular weight of 304.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate is sourced from PubChem (CID 90423909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).