4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde

C22H17Cl2NO3 — CID 991924

IUPAC4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde
SMILESO=Cc1ccc(OC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17Cl2NO3/c23-15-3-7-21-19(9-15)20-10-16(24)4-8-22(20)25(21)11-17(27)13-28-18-5-1-14(12-26)2-6-18/h1-10,12,17,27H,11,13H2/t17-/m0/s1
InChIKeyWHHKJNOUHGYZLU-KRWDZBQOSA-N
MW414.29 g/mol
LogP5.35
Rot. Bonds6

About 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde

4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde (PubChem CID 991924) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde
PubChem CID991924
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde
SMILESO=Cc1ccc(OC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17Cl2NO3/c23-15-3-7-21-19(9-15)20-10-16(24)4-8-22(20)25(21)11-17(27)13-28-18-5-1-14(12-26)2-6-18/h1-10,12,17,27H,11,13H2/t17-/m0/s1
InChIKeyWHHKJNOUHGYZLU-KRWDZBQOSA-N
XLogP5.35
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]phenyl]-N-methylacetamide
CID 1326749
4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2860646
1-bromo-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 4643646
4-(3-carbazol-9-yl-2-hydroxypropoxy)-3-methoxybenzaldehyde
CID 2947004
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol
CID 123275514
[(2S)-butan-2-yl]-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]azanium
CID 7478117
1-(tert-butylamino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 2802133
1-(3,6-dichlorocarbazol-9-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 3101122

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde?
The IUPAC name of 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde (CID 991924) is 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde.
What is the SMILES notation for 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde?
The canonical SMILES for 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde is O=Cc1ccc(OC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1.
What is the InChIKey of 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde?
The InChIKey is WHHKJNOUHGYZLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c23-15-3-7-21-19(9-15)20-10-16(24)4-8-22(20)25(21)11-17(27)13-28-18-5-1-14(12-26)2-6-18/h1-10,12,17,27H,11,13H2/t17-/m0/s1.
What are the key properties of 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde?
4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde has a molecular weight of 414.29 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde is sourced from PubChem (CID 991924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).