(3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol

C21H13Cl9O4 — CID 162078600

IUPAC(3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
SMILESCC(=O)Oc1cccc(C)c1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H10O2.C6HCl5O.C6H2Cl4O/c1-7-4-3-5-9(6-7)11-8(2)10;7-1-2(8)4(10)6(12)5(11)3(1)9;7-2-1-3(8)6(11)5(10)4(2)9/h3-6H,1-2H3;12H;1,11H
InChIKeyZCAOGELEGBTWLQ-UHFFFAOYSA-N
MW648.41 g/mol
LogP10.59
Rot. Bonds1

About (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol

(3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol (PubChem CID 162078600) has the molecular formula C21H13Cl9O4 and a molecular weight of 648.41 g/mol. Its IUPAC name is (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol.

Molecular Properties

Compound Name(3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
PubChem CID162078600
Molecular FormulaC21H13Cl9O4
Molecular Weight648.41 g/mol
Exact Mass643.80
IUPAC Name(3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
SMILESCC(=O)Oc1cccc(C)c1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H10O2.C6HCl5O.C6H2Cl4O/c1-7-4-3-5-9(6-7)11-8(2)10;7-1-2(8)4(10)6(12)5(11)3(1)9;7-2-1-3(8)6(11)5(10)4(2)9/h3-6H,1-2H3;12H;1,11H
InChIKeyZCAOGELEGBTWLQ-UHFFFAOYSA-N
XLogP10.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.41
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
bis(3-methylphenyl) pentanedioate
CID 70246036
3-methyl-N-(2,3,5-trichloro-4-hydroxyphenyl)benzamide
CID 5209652
2,3,4,5,6-pentachlorophenol;toluene
CID 87345161
[3-[(3-methylphenyl)methylamino]phenyl] acetate
CID 82533297
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-chloro-2-methylbenzene;phenyl acetate
CID 160646986
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
The IUPAC name of (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol (CID 162078600) is (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol.
What is the SMILES notation for (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
The canonical SMILES for (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol is CC(=O)Oc1cccc(C)c1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
The InChIKey is ZCAOGELEGBTWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C6HCl5O.C6H2Cl4O/c1-7-4-3-5-9(6-7)11-8(2)10;7-1-2(8)4(10)6(12)5(11)3(1)9;7-2-1-3(8)6(11)5(10)4(2)9/h3-6H,1-2H3;12H;1,11H.
What are the key properties of (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
(3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol has a molecular weight of 648.41 g/mol, XLogP of 10.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) acetate;2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol is sourced from PubChem (CID 162078600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).