[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C27H24FNO4 — CID 4312921

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc3ccccc3cc2O)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C27H24FNO4/c1-17-13-23(18(2)29(17)12-11-19-7-9-22(28)10-8-19)26(31)16-33-27(32)24-14-20-5-3-4-6-21(20)15-25(24)30/h3-10,13-15,30H,11-12,16H2,1-2H3
InChIKeyLJACQYDNWIWTJJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.39
Rot. Bonds7

About [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 4312921) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID4312921
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc3ccccc3cc2O)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C27H24FNO4/c1-17-13-23(18(2)29(17)12-11-19-7-9-22(28)10-8-19)26(31)16-33-27(32)24-14-20-5-3-4-6-21(20)15-25(24)30/h3-10,13-15,30H,11-12,16H2,1-2H3
InChIKeyLJACQYDNWIWTJJ-UHFFFAOYSA-N
XLogP5.39
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 3545417
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4543493
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 3293999
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909063
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate
CID 167783890
(4-fluorophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 977864
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529619

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 4312921) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cc3ccccc3cc2O)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is LJACQYDNWIWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-17-13-23(18(2)29(17)12-11-19-7-9-22(28)10-8-19)26(31)16-33-27(32)24-14-20-5-3-4-6-21(20)15-25(24)30/h3-10,13-15,30H,11-12,16H2,1-2H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4312921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).