methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate

C27H25NO7S — CID 53017803

IUPACmethyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2OC)cc1
InChIInChI=1S/C27H25NO7S/c1-17-8-14-21(15-9-17)36(32,33)25-23(18-10-12-19(13-11-18)27(31)35-3)28(26(30)24(25)29)16-20-6-4-5-7-22(20)34-2/h4-15,23,29H,16H2,1-3H3
InChIKeyVKGXHOKBQQXGKI-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.12
Rot. Bonds7

About methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 53017803) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID53017803
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Namemethyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2OC)cc1
InChIInChI=1S/C27H25NO7S/c1-17-8-14-21(15-9-17)36(32,33)25-23(18-10-12-19(13-11-18)27(31)35-3)28(26(30)24(25)29)16-20-6-4-5-7-22(20)34-2/h4-15,23,29H,16H2,1-3H3
InChIKeyVKGXHOKBQQXGKI-UHFFFAOYSA-N
XLogP4.12
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017801
methyl 4-[(2R)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052603
methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052604
methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052470
methyl 4-[(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 94073146
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052634
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566
(2S)-2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072815
(2R)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate (CID 53017803) is methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is VKGXHOKBQQXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-17-8-14-21(15-9-17)36(32,33)25-23(18-10-12-19(13-11-18)27(31)35-3)28(26(30)24(25)29)16-20-6-4-5-7-22(20)34-2/h4-15,23,29H,16H2,1-3H3.
What are the key properties of methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 507.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 53017803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).