2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol

C21H16Cl4FNO3 — CID 66540222

IUPAC2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H16Cl4FNO3/c1-29-19-5-11(9-27-12-6-16(24)21(28)17(25)7-12)15(23)8-20(19)30-10-13-14(22)3-2-4-18(13)26/h2-8,27-28H,9-10H2,1H3
InChIKeyAMGXIGVEVVWZNN-UHFFFAOYSA-N
MW491.17 g/mol
LogP7.34
Rot. Bonds7

About 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol

2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol (PubChem CID 66540222) has the molecular formula C21H16Cl4FNO3 and a molecular weight of 491.17 g/mol. Its IUPAC name is 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
PubChem CID66540222
Molecular FormulaC21H16Cl4FNO3
Molecular Weight491.17 g/mol
Exact Mass488.99
IUPAC Name2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H16Cl4FNO3/c1-29-19-5-11(9-27-12-6-16(24)21(28)17(25)7-12)15(23)8-20(19)30-10-13-14(22)3-2-4-18(13)26/h2-8,27-28H,9-10H2,1H3
InChIKeyAMGXIGVEVVWZNN-UHFFFAOYSA-N
XLogP7.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.17
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66530003
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
2-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537733
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 66540309
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
CID 66537743
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530031
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66530086
N-[4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66540435
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
The IUPAC name of 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol (CID 66540222) is 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol.
What is the SMILES notation for 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
The canonical SMILES for 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol is COc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
The InChIKey is AMGXIGVEVVWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4FNO3/c1-29-19-5-11(9-27-12-6-16(24)21(28)17(25)7-12)15(23)8-20(19)30-10-13-14(22)3-2-4-18(13)26/h2-8,27-28H,9-10H2,1H3.
What are the key properties of 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol has a molecular weight of 491.17 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol is sourced from PubChem (CID 66540222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).