2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol

C20H23Cl2N2O2+ — CID 135598194

IUPAC2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
SMILESCOc1ccc([C@H](C/N=C/c2cc(Cl)cc(Cl)c2O)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H22Cl2N2O2/c1-26-17-6-4-14(5-7-17)19(24-8-2-3-9-24)13-23-12-15-10-16(21)11-18(22)20(15)25/h4-7,10-12,19,25H,2-3,8-9,13H2,1H3/p+1/b23-12+/t19-/m0/s1
InChIKeyOUVPGULDBGGPSN-DOUQRPAJSA-O
MW394.32 g/mol
LogP3.55
Rot. Bonds6

About 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol

2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol (PubChem CID 135598194) has the molecular formula C20H23Cl2N2O2+ and a molecular weight of 394.32 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
PubChem CID135598194
Molecular FormulaC20H23Cl2N2O2+
Molecular Weight394.32 g/mol
Exact Mass393.11
IUPAC Name2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
SMILESCOc1ccc([C@H](C/N=C/c2cc(Cl)cc(Cl)c2O)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H22Cl2N2O2/c1-26-17-6-4-14(5-7-17)19(24-8-2-3-9-24)13-23-12-15-10-16(21)11-18(22)20(15)25/h4-7,10-12,19,25H,2-3,8-9,13H2,1H3/p+1/b23-12+/t19-/m0/s1
InChIKeyOUVPGULDBGGPSN-DOUQRPAJSA-O
XLogP3.55
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598202
4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135596196
2,4-dichloro-6-[(4-methoxyphenyl)methyliminomethyl]phenol
CID 2806894
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758214
2,4-dichloro-6-[2-(4-methoxyphenoxy)ethyliminomethyl]phenol
CID 135855323
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135758278
2,4-dichloro-6-[[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135595948
2,4-dichloro-6-[(2,5-dimethoxyphenyl)iminomethyl]phenol
CID 710294
4-chloro-2-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]iminomethyl]phenol
CID 135596533
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenoxy)propanamide
CID 137309812
2,4-dichloro-6-[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol
CID 3884626
2,4-dichloro-6-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135597898

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol (CID 135598194) is 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol is COc1ccc([C@H](C/N=C/c2cc(Cl)cc(Cl)c2O)[NH+]2CCCC2)cc1.
What is the InChIKey of 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The InChIKey is OUVPGULDBGGPSN-DOUQRPAJSA-O. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-26-17-6-4-14(5-7-17)19(24-8-2-3-9-24)13-23-12-15-10-16(21)11-18(22)20(15)25/h4-7,10-12,19,25H,2-3,8-9,13H2,1H3/p+1/b23-12+/t19-/m0/s1.
What are the key properties of 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol has a molecular weight of 394.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135598194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).