[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride

C34H34Cl3NO4 — CID 159624511

IUPAC[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(C[NH3+])c3ccc(-c4ccccc4/C=C/OC=O)cc3C)cc2)c(Cl)c1.[Cl-]
InChIInChI=1S/C34H33Cl2NO4.ClH/c1-23-17-32(35)34(33(36)18-23)41-16-15-40-29-10-7-25(8-11-29)20-28(21-37)30-12-9-27(19-24(30)2)31-6-4-3-5-26(31)13-14-39-22-38;/h3-14,17-19,22,28H,15-16,20-21,37H2,1-2H3;1H/b14-13+;
InChIKeyUWCGTAGJWTUJRM-IERUDJENSA-N
MW627.01 g/mol
LogP4.45
Rot. Bonds13

About [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride

[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride (PubChem CID 159624511) has the molecular formula C34H34Cl3NO4 and a molecular weight of 627.01 g/mol. Its IUPAC name is [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride.

Molecular Properties

Compound Name[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride
PubChem CID159624511
Molecular FormulaC34H34Cl3NO4
Molecular Weight627.01 g/mol
Exact Mass625.16
IUPAC Name[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(C[NH3+])c3ccc(-c4ccccc4/C=C/OC=O)cc3C)cc2)c(Cl)c1.[Cl-]
InChIInChI=1S/C34H33Cl2NO4.ClH/c1-23-17-32(35)34(33(36)18-23)41-16-15-40-29-10-7-25(8-11-29)20-28(21-37)30-12-9-27(19-24(30)2)31-6-4-3-5-26(31)13-14-39-22-38;/h3-14,17-19,22,28H,15-16,20-21,37H2,1-2H3;1H/b14-13+;
InChIKeyUWCGTAGJWTUJRM-IERUDJENSA-N
XLogP4.45
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.01
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride?
The IUPAC name of [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride (CID 159624511) is [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride.
What is the SMILES notation for [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride?
The canonical SMILES for [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride is Cc1cc(Cl)c(OCCOc2ccc(CC(C[NH3+])c3ccc(-c4ccccc4/C=C/OC=O)cc3C)cc2)c(Cl)c1.[Cl-].
What is the InChIKey of [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride?
The InChIKey is UWCGTAGJWTUJRM-IERUDJENSA-N. The full InChI is InChI=1S/C34H33Cl2NO4.ClH/c1-23-17-32(35)34(33(36)18-23)41-16-15-40-29-10-7-25(8-11-29)20-28(21-37)30-12-9-27(19-24(30)2)31-6-4-3-5-26(31)13-14-39-22-38;/h3-14,17-19,22,28H,15-16,20-21,37H2,1-2H3;1H/b14-13+;.
What are the key properties of [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride?
[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride has a molecular weight of 627.01 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-[(E)-2-formyloxyethenyl]phenyl]-2-methylphenyl]propyl]azanium chloride is sourced from PubChem (CID 159624511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).