ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate

C26H20ClNO5 — CID 90839503

IUPACethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClNO5/c1-2-33-26(32)18-10-14-20(15-11-18)28-22(16-8-12-19(27)13-9-16)21(24(30)25(28)31)23(29)17-6-4-3-5-7-17/h3-15,30-31H,2H2,1H3
InChIKeyFGXSUHQPJUVPGI-UHFFFAOYSA-N
MW461.90 g/mol
LogP5.62
Rot. Bonds6

About ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate

ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate (PubChem CID 90839503) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
PubChem CID90839503
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Nameethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClNO5/c1-2-33-26(32)18-10-14-20(15-11-18)28-22(16-8-12-19(27)13-9-16)21(24(30)25(28)31)23(29)17-6-4-3-5-7-17/h3-15,30-31H,2H2,1H3
InChIKeyFGXSUHQPJUVPGI-UHFFFAOYSA-N
XLogP5.62
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 90983981
ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90822104
ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
CID 136649763
ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90699805
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 91312709
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone
CID 123970949
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate (CID 90839503) is ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate?
The InChIKey is FGXSUHQPJUVPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO5/c1-2-33-26(32)18-10-14-20(15-11-18)28-22(16-8-12-19(27)13-9-16)21(24(30)25(28)31)23(29)17-6-4-3-5-7-17/h3-15,30-31H,2H2,1H3.
What are the key properties of ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate?
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate has a molecular weight of 461.90 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate is sourced from PubChem (CID 90839503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).