ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate

C27H23NO6 — CID 90822104

IUPACethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3OC)c2-c2ccccc2)cc1
InChIInChI=1S/C27H23NO6/c1-3-34-27(32)18-13-15-19(16-14-18)28-23(17-9-5-4-6-10-17)22(25(30)26(28)31)24(29)20-11-7-8-12-21(20)33-2/h4-16,30-31H,3H2,1-2H3
InChIKeyLHTMGMANMIHTLP-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.97
Rot. Bonds7

About ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate

ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate (PubChem CID 90822104) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
PubChem CID90822104
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Nameethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3OC)c2-c2ccccc2)cc1
InChIInChI=1S/C27H23NO6/c1-3-34-27(32)18-13-15-19(16-14-18)28-23(17-9-5-4-6-10-17)22(25(30)26(28)31)24(29)20-11-7-8-12-21(20)33-2/h4-16,30-31H,3H2,1-2H3
InChIKeyLHTMGMANMIHTLP-UHFFFAOYSA-N
XLogP4.97
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503
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
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate
CID 122376704
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
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-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 90983981
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522
CID 158970570
CID 158970570
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate (CID 90822104) is ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3OC)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
The InChIKey is LHTMGMANMIHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-3-34-27(32)18-13-15-19(16-14-18)28-23(17-9-5-4-6-10-17)22(25(30)26(28)31)24(29)20-11-7-8-12-21(20)33-2/h4-16,30-31H,3H2,1-2H3.
What are the key properties of ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate has a molecular weight of 457.48 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 90822104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).