(2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate

C15H14FNO5 — CID 123869799

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate
SMILESO=C(CCCF)c1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C15H14FNO5/c16-9-1-2-12(18)10-3-5-11(6-4-10)15(21)22-17-13(19)7-8-14(17)20/h3-8,19-20H,1-2,9H2
InChIKeySYBCLQXXMGYLPJ-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.10
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate

(2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate (PubChem CID 123869799) has the molecular formula C15H14FNO5 and a molecular weight of 307.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate
PubChem CID123869799
Molecular FormulaC15H14FNO5
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate
SMILESO=C(CCCF)c1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C15H14FNO5/c16-9-1-2-12(18)10-3-5-11(6-4-10)15(21)22-17-13(19)7-8-14(17)20/h3-8,19-20H,1-2,9H2
InChIKeySYBCLQXXMGYLPJ-UHFFFAOYSA-N
XLogP2.10
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
Bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
CID 54481700
2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 90740315
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate
CID 91021423
(2,5-Dihydroxypyrrol-1-yl) 2-formylbenzoate
CID 91545518
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53649120

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate (CID 123869799) is (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate is O=C(CCCF)c1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate?
The InChIKey is SYBCLQXXMGYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5/c16-9-1-2-12(18)10-3-5-11(6-4-10)15(21)22-17-13(19)7-8-14(17)20/h3-8,19-20H,1-2,9H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate has a molecular weight of 307.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate is sourced from PubChem (CID 123869799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).