ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate

C27H21FO3 — CID 132550879

IUPACethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1O
InChIInChI=1S/C27H21FO3/c1-2-31-27(30)25-23(19-13-15-21(28)16-14-19)17-22(18-9-5-3-6-10-18)24(26(25)29)20-11-7-4-8-12-20/h3-17,29H,2H2,1H3
InChIKeyXXPQHPVKAQZRBT-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.71
Rot. Bonds5

About ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate

ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate (PubChem CID 132550879) has the molecular formula C27H21FO3 and a molecular weight of 412.46 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
PubChem CID132550879
Molecular FormulaC27H21FO3
Molecular Weight412.46 g/mol
Exact Mass412.15
IUPAC Nameethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1O
InChIInChI=1S/C27H21FO3/c1-2-31-27(30)25-23(19-13-15-21(28)16-14-19)17-22(18-9-5-3-6-10-18)24(26(25)29)20-11-7-4-8-12-20/h3-17,29H,2H2,1H3
InChIKeyXXPQHPVKAQZRBT-UHFFFAOYSA-N
XLogP6.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate (CID 132550879) is ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate is CCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1O.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate?
The InChIKey is XXPQHPVKAQZRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FO3/c1-2-31-27(30)25-23(19-13-15-21(28)16-14-19)17-22(18-9-5-3-6-10-18)24(26(25)29)20-11-7-4-8-12-20/h3-17,29H,2H2,1H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate?
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate has a molecular weight of 412.46 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate is sourced from PubChem (CID 132550879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).