5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

C23H24Cl3NO5S — CID 146484330

IUPAC5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H24Cl3NO5S/c1-23(2,16-11-18(25)21(19(26)12-16)30-10-4-9-24)15-5-7-17(8-6-15)31-13-20-22(27-14-32-20)33(3,28)29/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyVCAQVRVSFCIMOH-UHFFFAOYSA-N
MW532.87 g/mol
LogP6.30
Rot. Bonds10

About 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146484330) has the molecular formula C23H24Cl3NO5S and a molecular weight of 532.87 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID146484330
Molecular FormulaC23H24Cl3NO5S
Molecular Weight532.87 g/mol
Exact Mass531.04
IUPAC Name5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H24Cl3NO5S/c1-23(2,16-11-18(25)21(19(26)12-16)30-10-4-9-24)15-5-7-17(8-6-15)31-13-20-22(27-14-32-20)33(3,28)29/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyVCAQVRVSFCIMOH-UHFFFAOYSA-N
XLogP6.30
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 146484330) is 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is VCAQVRVSFCIMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3NO5S/c1-23(2,16-11-18(25)21(19(26)12-16)30-10-4-9-24)15-5-7-17(8-6-15)31-13-20-22(27-14-32-20)33(3,28)29/h5-8,11-12,14H,4,9-10,13H2,1-3H3.
What are the key properties of 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 532.87 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146484330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).