ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate

C29H25NO7 — CID 90699805

IUPACethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(OC(C)=O)c(C(=O)c3ccc(OC)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H25NO7/c1-4-36-29(34)21-10-14-22(15-11-21)30-25(19-8-6-5-7-9-19)24(27(28(30)33)37-18(2)31)26(32)20-12-16-23(35-3)17-13-20/h5-17,33H,4H2,1-3H3
InChIKeyHLFMLGZPWWFTPP-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.19
Rot. Bonds8

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

ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate (PubChem CID 90699805) has the molecular formula C29H25NO7 and a molecular weight of 499.52 g/mol. Its IUPAC name is ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
PubChem CID90699805
Molecular FormulaC29H25NO7
Molecular Weight499.52 g/mol
Exact Mass499.16
IUPAC Nameethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(OC(C)=O)c(C(=O)c3ccc(OC)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H25NO7/c1-4-36-29(34)21-10-14-22(15-11-21)30-25(19-8-6-5-7-9-19)24(27(28(30)33)37-18(2)31)26(32)20-12-16-23(35-3)17-13-20/h5-17,33H,4H2,1-3H3
InChIKeyHLFMLGZPWWFTPP-UHFFFAOYSA-N
XLogP5.19
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2,3-dihydroxy-4-(2-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90822104
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
CID 136649763
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
CID 139181936
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 1-acetyl-4-acetyloxy-5-phenylpyrrole-3-carboxylate
CID 11001565
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate (CID 90699805) is ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(OC(C)=O)c(C(=O)c3ccc(OC)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
The InChIKey is HLFMLGZPWWFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO7/c1-4-36-29(34)21-10-14-22(15-11-21)30-25(19-8-6-5-7-9-19)24(27(28(30)33)37-18(2)31)26(32)20-12-16-23(35-3)17-13-20/h5-17,33H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate?
ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate has a molecular weight of 499.52 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 90699805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).