5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C19H18Cl3NO2S — CID 515425

IUPAC5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(Cl)s3)cc2Cl)on1
InChIInChI=1S/C19H18Cl3NO2S/c1-12-9-14(25-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)26-17/h6-7,9-11H,2-5,8H2,1H3
InChIKeyVCRVAXWDABJACW-UHFFFAOYSA-N
MW430.78 g/mol
LogP7.46
Rot. Bonds8

About 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515425) has the molecular formula C19H18Cl3NO2S and a molecular weight of 430.78 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515425
Molecular FormulaC19H18Cl3NO2S
Molecular Weight430.78 g/mol
Exact Mass429.01
IUPAC Name5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(Cl)s3)cc2Cl)on1
InChIInChI=1S/C19H18Cl3NO2S/c1-12-9-14(25-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)26-17/h6-7,9-11H,2-5,8H2,1H3
InChIKeyVCRVAXWDABJACW-UHFFFAOYSA-N
XLogP7.46
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-{5-[2,6-Dichloro-4-(2-furanyl)phenoxy]pentyl}-3-methylisoxazole
CID 515426
5-[5-[2,6-Dichloro-4-(4,5-dimethylthiazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515421
5-[5-[2,6-Dichloro-4-(3-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515423
5-[5-[2,6-Dichloro-4-(5-methyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515424
5-[5-[2,6-Dichloro-4-(3-furyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515427
5-[5-[2,6-Dichloro-4-(5-methyl-2-furyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515428
5-[5-[2,6-Dichloro-4-(5-chloro-2-furyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515429
5-[5-[2,6-Dichloro-4-(2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 10000800
5-{5-[2,6-dichloro-4-(4,5-dihydro-3H-pyrrol-2-yl)phenoxy]pentyl}-3-methylisoxazole
CID 515436
5-[7-(2-Chloro-4-methyl-phenoxy)heptyl]-3-methyl-isoxazole
CID 5271204
5-[5-[2,6-Dichloro-4-(4,5-dimethyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515422
4-[6-(2,6-Dichlorophenoxy)hexyl]-3,5-diethyl-isoxazole
CID 5271173

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515425) is 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3ccc(Cl)s3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is VCRVAXWDABJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO2S/c1-12-9-14(25-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)26-17/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 430.78 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).