2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene

C13H13Cl3O — CID 54326244

IUPAC2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene
SMILESC=CC(C)(C)C(=CCl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3O/c1-4-13(2,3)12(8-14)17-11-6-5-9(15)7-10(11)16/h4-8H,1H2,2-3H3
InChIKeySVDDIDYONARMDB-UHFFFAOYSA-N
MW291.61 g/mol
LogP5.66
Rot. Bonds4

About 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene

2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene (PubChem CID 54326244) has the molecular formula C13H13Cl3O and a molecular weight of 291.61 g/mol. Its IUPAC name is 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene.

Molecular Properties

Compound Name2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene
PubChem CID54326244
Molecular FormulaC13H13Cl3O
Molecular Weight291.61 g/mol
Exact Mass290.00
IUPAC Name2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene
SMILESC=CC(C)(C)C(=CCl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3O/c1-4-13(2,3)12(8-14)17-11-6-5-9(15)7-10(11)16/h4-8H,1H2,2-3H3
InChIKeySVDDIDYONARMDB-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-1-(1-chloro-3-methylbut-1-en-2-yl)oxybenzene
CID 54454428
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide
CID 139622058
2-(2,4-dichlorophenoxy)propan-2-amine
CID 56841846
2,4-dichloro-1-(2-methylbut-3-en-2-yl)benzene
CID 131994334
1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate
CID 91701225
(2,4-dichlorophenyl) pent-3-enoate
CID 174799390
1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
CID 13326121
5-chloro-2-(2,4-dichlorophenoxy)pyridine
CID 66232986
(2R)-2-(5-chloro-2-methoxyphenyl)but-3-en-2-amine
CID 130684058
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene?
The IUPAC name of 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene (CID 54326244) is 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene.
What is the SMILES notation for 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene?
The canonical SMILES for 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene is C=CC(C)(C)C(=CCl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene?
The InChIKey is SVDDIDYONARMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O/c1-4-13(2,3)12(8-14)17-11-6-5-9(15)7-10(11)16/h4-8H,1H2,2-3H3.
What are the key properties of 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene?
2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene has a molecular weight of 291.61 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene is sourced from PubChem (CID 54326244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).