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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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).