(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal

C18H15Cl2NO2 — CID 57172029

IUPAC(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal
SMILESCN1C(=O)c2ccccc2[C@@H]1[C@H](CC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2NO2/c1-21-17(13-4-2-3-5-14(13)18(21)23)12(8-9-22)11-6-7-15(19)16(20)10-11/h2-7,9-10,12,17H,8H2,1H3/t12-,17+/m1/s1
InChIKeySMXUTYUUWFPUDD-PXAZEXFGSA-N
MW348.23 g/mol
LogP4.49
Rot. Bonds4

About (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal

(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal (PubChem CID 57172029) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal.

Molecular Properties

Compound Name(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal
PubChem CID57172029
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal
SMILESCN1C(=O)c2ccccc2[C@@H]1[C@H](CC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2NO2/c1-21-17(13-4-2-3-5-14(13)18(21)23)12(8-9-22)11-6-7-15(19)16(20)10-11/h2-7,9-10,12,17H,8H2,1H3/t12-,17+/m1/s1
InChIKeySMXUTYUUWFPUDD-PXAZEXFGSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal?
The IUPAC name of (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal (CID 57172029) is (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal.
What is the SMILES notation for (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal?
The canonical SMILES for (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal is CN1C(=O)c2ccccc2[C@@H]1[C@H](CC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal?
The InChIKey is SMXUTYUUWFPUDD-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-21-17(13-4-2-3-5-14(13)18(21)23)12(8-9-22)11-6-7-15(19)16(20)10-11/h2-7,9-10,12,17H,8H2,1H3/t12-,17+/m1/s1.
What are the key properties of (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal?
(3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal has a molecular weight of 348.23 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dichlorophenyl)-3-[(1S)-2-methyl-3-oxo-1H-isoindol-1-yl]propanal is sourced from PubChem (CID 57172029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).