2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde

C22H22ClNO5 — CID 146580816

IUPAC2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC[C@@H]1CCCCN1C(=O)c1cccc(Cl)c1C=O
InChIInChI=1S/C22H22ClNO5/c23-19-7-3-6-16(17(19)13-25)22(28)24-11-2-1-5-15(24)10-12-29-21-9-4-8-20(27)18(21)14-26/h3-4,6-9,13-15,27H,1-2,5,10-12H2/t15-/m0/s1
InChIKeyMFGKLDOYMRAUMO-HNNXBMFYSA-N
MW415.87 g/mol
LogP4.13
Rot. Bonds7

About 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde

2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde (PubChem CID 146580816) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde
PubChem CID146580816
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC[C@@H]1CCCCN1C(=O)c1cccc(Cl)c1C=O
InChIInChI=1S/C22H22ClNO5/c23-19-7-3-6-16(17(19)13-25)22(28)24-11-2-1-5-15(24)10-12-29-21-9-4-8-20(27)18(21)14-26/h3-4,6-9,13-15,27H,1-2,5,10-12H2/t15-/m0/s1
InChIKeyMFGKLDOYMRAUMO-HNNXBMFYSA-N
XLogP4.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[2-[(2S)-1-[2-(2-hydroxyethyl)benzoyl]piperidin-2-yl]ethoxy]benzaldehyde
CID 146616677
2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde
CID 170292058
2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 86295709
3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
CID 157229050
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
2-hydroxy-6-[2-[(3R)-4-[2-[(1S)-1-hydroxyethyl]pyridine-3-carbonyl]morpholin-3-yl]ethoxy]benzaldehyde
CID 146616678
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde?
The IUPAC name of 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde (CID 146580816) is 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde?
The canonical SMILES for 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde is O=Cc1c(O)cccc1OCC[C@@H]1CCCCN1C(=O)c1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde?
The InChIKey is MFGKLDOYMRAUMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c23-19-7-3-6-16(17(19)13-25)22(28)24-11-2-1-5-15(24)10-12-29-21-9-4-8-20(27)18(21)14-26/h3-4,6-9,13-15,27H,1-2,5,10-12H2/t15-/m0/s1.
What are the key properties of 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde?
2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde has a molecular weight of 415.87 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 146580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).