hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol

C18H17Cl3O3 — CID 173397616

IUPAChexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol
SMILESC=CC=CC(C)=O.Oc1ccc(Cl)c(Cl)c1Cl.Oc1ccccc1
InChIInChI=1S/C6H3Cl3O.C6H6O.C6H8O/c7-3-1-2-4(10)6(9)5(3)8;7-6-4-2-1-3-5-6;1-3-4-5-6(2)7/h1-2,10H;1-5,7H;3-5H,1H2,2H3
InChIKeyJKAOXCVCCVJDOT-UHFFFAOYSA-N
MW387.69 g/mol
LogP6.06
Rot. Bonds2

About hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol

hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol (PubChem CID 173397616) has the molecular formula C18H17Cl3O3 and a molecular weight of 387.69 g/mol. Its IUPAC name is hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol.

Molecular Properties

Compound Namehexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol
PubChem CID173397616
Molecular FormulaC18H17Cl3O3
Molecular Weight387.69 g/mol
Exact Mass386.02
IUPAC Namehexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol
SMILESC=CC=CC(C)=O.Oc1ccc(Cl)c(Cl)c1Cl.Oc1ccccc1
InChIInChI=1S/C6H3Cl3O.C6H6O.C6H8O/c7-3-1-2-4(10)6(9)5(3)8;7-6-4-2-1-3-5-6;1-3-4-5-6(2)7/h1-2,10H;1-5,7H;3-5H,1H2,2H3
InChIKeyJKAOXCVCCVJDOT-UHFFFAOYSA-N
XLogP6.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.69
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol?
The IUPAC name of hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol (CID 173397616) is hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol.
What is the SMILES notation for hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol?
The canonical SMILES for hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol is C=CC=CC(C)=O.Oc1ccc(Cl)c(Cl)c1Cl.Oc1ccccc1.
What is the InChIKey of hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol?
The InChIKey is JKAOXCVCCVJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3O.C6H6O.C6H8O/c7-3-1-2-4(10)6(9)5(3)8;7-6-4-2-1-3-5-6;1-3-4-5-6(2)7/h1-2,10H;1-5,7H;3-5H,1H2,2H3.
What are the key properties of hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol?
hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol has a molecular weight of 387.69 g/mol, XLogP of 6.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol is sourced from PubChem (CID 173397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).