ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate

C28H24F2O3S — CID 68571582

IUPACethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(O)C(F)F)cc2)c2ccc(-c3ccc(SC)cc3)cc2c1
InChIInChI=1S/C28H24F2O3S/c1-3-33-28(32)22-15-21-14-20(17-8-11-23(34-2)12-9-17)10-13-24(21)25(16-22)18-4-6-19(7-5-18)26(31)27(29)30/h4-16,26-27,31H,3H2,1-2H3
InChIKeyKEOYPXQBTRMWTP-UHFFFAOYSA-N
MW478.56 g/mol
LogP7.37
Rot. Bonds7

About ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate

ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate (PubChem CID 68571582) has the molecular formula C28H24F2O3S and a molecular weight of 478.56 g/mol. Its IUPAC name is ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate
PubChem CID68571582
Molecular FormulaC28H24F2O3S
Molecular Weight478.56 g/mol
Exact Mass478.14
IUPAC Nameethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(O)C(F)F)cc2)c2ccc(-c3ccc(SC)cc3)cc2c1
InChIInChI=1S/C28H24F2O3S/c1-3-33-28(32)22-15-21-14-20(17-8-11-23(34-2)12-9-17)10-13-24(21)25(16-22)18-4-6-19(7-5-18)26(31)27(29)30/h4-16,26-27,31H,3H2,1-2H3
InChIKeyKEOYPXQBTRMWTP-UHFFFAOYSA-N
XLogP7.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate (CID 68571582) is ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate is CCOC(=O)c1cc(-c2ccc(C(O)C(F)F)cc2)c2ccc(-c3ccc(SC)cc3)cc2c1.
What is the InChIKey of ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate?
The InChIKey is KEOYPXQBTRMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2O3S/c1-3-33-28(32)22-15-21-14-20(17-8-11-23(34-2)12-9-17)10-13-24(21)25(16-22)18-4-6-19(7-5-18)26(31)27(29)30/h4-16,26-27,31H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate?
ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 68571582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).