(2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate

C19H15F2NO4 — CID 123410084

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate
SMILESCc1c(F)cc(Cc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1F
InChIInChI=1S/C19H15F2NO4/c1-11-15(20)9-13(10-16(11)21)8-12-2-4-14(5-3-12)19(25)26-22-17(23)6-7-18(22)24/h2-7,9-10,23-24H,8H2,1H3
InChIKeyBSHGTRKBDKPYSS-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.35
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate (PubChem CID 123410084) has the molecular formula C19H15F2NO4 and a molecular weight of 359.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate
PubChem CID123410084
Molecular FormulaC19H15F2NO4
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate
SMILESCc1c(F)cc(Cc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1F
InChIInChI=1S/C19H15F2NO4/c1-11-15(20)9-13(10-16(11)21)8-12-2-4-14(5-3-12)19(25)26-22-17(23)6-7-18(22)24/h2-7,9-10,23-24H,8H2,1H3
InChIKeyBSHGTRKBDKPYSS-UHFFFAOYSA-N
XLogP3.35
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-pyren-1-ylbutanoate
CID 53753149
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
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) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53649120
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate (CID 123410084) is (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate is Cc1c(F)cc(Cc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate?
The InChIKey is BSHGTRKBDKPYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO4/c1-11-15(20)9-13(10-16(11)21)8-12-2-4-14(5-3-12)19(25)26-22-17(23)6-7-18(22)24/h2-7,9-10,23-24H,8H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate has a molecular weight of 359.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 123410084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).