acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol

C20H24Cl4N2O6 — CID 70616535

IUPACacetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
SMILESCC(=O)O.CC(=O)O.Oc1c(Cl)cc(Cl)cc1CNCCNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H16Cl4N2O2.2C2H4O2/c17-11-3-9(15(23)13(19)5-11)7-21-1-2-22-8-10-4-12(18)6-14(20)16(10)24;2*1-2(3)4/h3-6,21-24H,1-2,7-8H2;2*1H3,(H,3,4)
InChIKeyQPCWIKNUPFWRNV-UHFFFAOYSA-N
MW530.23 g/mol
LogP4.77
Rot. Bonds7

About acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol

acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol (PubChem CID 70616535) has the molecular formula C20H24Cl4N2O6 and a molecular weight of 530.23 g/mol. Its IUPAC name is acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol.

Molecular Properties

Compound Nameacetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
PubChem CID70616535
Molecular FormulaC20H24Cl4N2O6
Molecular Weight530.23 g/mol
Exact Mass528.04
IUPAC Nameacetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
SMILESCC(=O)O.CC(=O)O.Oc1c(Cl)cc(Cl)cc1CNCCNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H16Cl4N2O2.2C2H4O2/c17-11-3-9(15(23)13(19)5-11)7-21-1-2-22-8-10-4-12(18)6-14(20)16(10)24;2*1-2(3)4/h3-6,21-24H,1-2,7-8H2;2*1H3,(H,3,4)
InChIKeyQPCWIKNUPFWRNV-UHFFFAOYSA-N
XLogP4.77
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.23
LogP ≤ 54.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-Dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 783303
2-[(4-Benzyl-1-piperazinyl)methyl]-4,6-dichlorophenol
CID 1376190
2-[[(3,5-Dichloro-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol
CID 240936
2,4-Dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]phenol
CID 46192422
2-(4-Aminomethyl-4-fluoro-piperidin-1-ylmethyl)-4,6-dichlorophenol
CID 23069264
3,4,6-Trichloro-2-[[2-[(2,3,5-trichloro-6-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 223883
3,5-dichloro-N-[2-[(3,5-dichloro-2-hydroxybenzoyl)amino]ethyl]-2-hydroxybenzamide
CID 353659
2-[2-[[Carboxy-(3,5-dichloro-2-hydroxyphenyl)methyl]amino]ethylamino]-2-(3,5-dichloro-2-hydroxyphenyl)acetic acid;technetium-99
CID 450376
2-[2-[Carboxymethyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]ethyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid;technetium-99
CID 450387
2-[2-[Carboxymethyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]ethyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]acetic acid;technetium-99
CID 450389
2-[2-[Carboxymethyl-[(5-chloro-2-hydroxy-3-methylphenyl)methyl]amino]ethyl-[(5-chloro-2-hydroxy-3-methylphenyl)methyl]amino]acetic acid;technetium-99
CID 450396
2,4-Dichloro-6-{[(2-hydroxyethyl)amino]methyl}phenol
CID 29083034

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The IUPAC name of acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol (CID 70616535) is acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol.
What is the SMILES notation for acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The canonical SMILES for acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol is CC(=O)O.CC(=O)O.Oc1c(Cl)cc(Cl)cc1CNCCNCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The InChIKey is QPCWIKNUPFWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl4N2O2.2C2H4O2/c17-11-3-9(15(23)13(19)5-11)7-21-1-2-22-8-10-4-12(18)6-14(20)16(10)24;2*1-2(3)4/h3-6,21-24H,1-2,7-8H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol has a molecular weight of 530.23 g/mol, XLogP of 4.77, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol is sourced from PubChem (CID 70616535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).