3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

C14H9Cl5O2 — CID 46226675

IUPAC3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
SMILESCc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
InChIInChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
InChIKeyVNYAKMBEQSGVBU-UHFFFAOYSA-N
MW386.49 g/mol
LogP6.26
Rot. Bonds2

About 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol (PubChem CID 46226675) has the molecular formula C14H9Cl5O2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
PubChem CID46226675
Molecular FormulaC14H9Cl5O2
Molecular Weight386.49 g/mol
Exact Mass383.90
IUPAC Name3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
SMILESCc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
InChIInChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
InChIKeyVNYAKMBEQSGVBU-UHFFFAOYSA-N
XLogP6.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The IUPAC name of 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol (CID 46226675) is 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol is Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl.
What is the InChIKey of 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The InChIKey is VNYAKMBEQSGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3.
What are the key properties of 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol has a molecular weight of 386.49 g/mol, XLogP of 6.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-methyl-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 46226675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).