5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole

C23H24Cl3NO3S — CID 146484329

IUPAC5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole
SMILESCSc1ncoc1C(C)Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C23H24Cl3NO3S/c1-14(20-22(31-4)27-13-29-20)30-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)28-10-9-24/h5-8,11-14H,9-10H2,1-4H3
InChIKeyXGJGOGOQPVPGOQ-UHFFFAOYSA-N
MW500.88 g/mol
LogP7.79
Rot. Bonds9

About 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole

5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole (PubChem CID 146484329) has the molecular formula C23H24Cl3NO3S and a molecular weight of 500.88 g/mol. Its IUPAC name is 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole.

Molecular Properties

Compound Name5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole
PubChem CID146484329
Molecular FormulaC23H24Cl3NO3S
Molecular Weight500.88 g/mol
Exact Mass499.05
IUPAC Name5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole
SMILESCSc1ncoc1C(C)Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C23H24Cl3NO3S/c1-14(20-22(31-4)27-13-29-20)30-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)28-10-9-24/h5-8,11-14H,9-10H2,1-4H3
InChIKeyXGJGOGOQPVPGOQ-UHFFFAOYSA-N
XLogP7.79
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole?
The IUPAC name of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole (CID 146484329) is 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole.
What is the SMILES notation for 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole?
The canonical SMILES for 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole is CSc1ncoc1C(C)Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1.
What is the InChIKey of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole?
The InChIKey is XGJGOGOQPVPGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3NO3S/c1-14(20-22(31-4)27-13-29-20)30-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)28-10-9-24/h5-8,11-14H,9-10H2,1-4H3.
What are the key properties of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole?
5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole has a molecular weight of 500.88 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole is sourced from PubChem (CID 146484329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).