4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde

C23H27NO7S — CID 126656798

IUPAC4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde
SMILESCCS(=O)(=O)C[C@@H](O)COc1ccc(N2CCC(Oc3ccc(C=O)cc3)C2=O)cc1C
InChIInChI=1S/C23H27NO7S/c1-3-32(28,29)15-19(26)14-30-21-9-6-18(12-16(21)2)24-11-10-22(23(24)27)31-20-7-4-17(13-25)5-8-20/h4-9,12-13,19,22,26H,3,10-11,14-15H2,1-2H3/t19-,22?/m0/s1
InChIKeyNIJLROFKWOEQEB-YDNXMHBPSA-N
MW461.54 g/mol
LogP2.17
Rot. Bonds10

About 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde

4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde (PubChem CID 126656798) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde
PubChem CID126656798
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde
SMILESCCS(=O)(=O)C[C@@H](O)COc1ccc(N2CCC(Oc3ccc(C=O)cc3)C2=O)cc1C
InChIInChI=1S/C23H27NO7S/c1-3-32(28,29)15-19(26)14-30-21-9-6-18(12-16(21)2)24-11-10-22(23(24)27)31-20-7-4-17(13-25)5-8-20/h4-9,12-13,19,22,26H,3,10-11,14-15H2,1-2H3/t19-,22?/m0/s1
InChIKeyNIJLROFKWOEQEB-YDNXMHBPSA-N
XLogP2.17
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one
CID 118282573
(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidin-2-one
CID 73387814
1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 122137382
N-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]methanesulfonamide
CID 118287741
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
CID 73386757
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814
1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one
CID 126651580
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one
CID 118284297
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
CID 73387699
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
CID 126651604
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
CID 73386863
1-(2,4-dimethylphenoxy)-3-[(3-methylphenyl)methylsulfonyl]propan-2-ol
CID 47559553

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde?
The IUPAC name of 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde (CID 126656798) is 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde.
What is the SMILES notation for 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde?
The canonical SMILES for 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde is CCS(=O)(=O)C[C@@H](O)COc1ccc(N2CCC(Oc3ccc(C=O)cc3)C2=O)cc1C.
What is the InChIKey of 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde?
The InChIKey is NIJLROFKWOEQEB-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-3-32(28,29)15-19(26)14-30-21-9-6-18(12-16(21)2)24-11-10-22(23(24)27)31-20-7-4-17(13-25)5-8-20/h4-9,12-13,19,22,26H,3,10-11,14-15H2,1-2H3/t19-,22?/m0/s1.
What are the key properties of 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde?
4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde has a molecular weight of 461.54 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-2-oxopyrrolidin-3-yl]oxybenzaldehyde is sourced from PubChem (CID 126656798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).