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

C23H24Cl3NO5S — CID 146520540

IUPAC5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole
SMILESC[C@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1)c1ocnc1S(C)(=O)=O
InChIInChI=1S/C23H24Cl3NO5S/c1-14(20-22(27-13-31-20)33(4,28)29)32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24/h5-8,11-14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyNXXHZTBHPRWNNJ-AWEZNQCLSA-N
MW532.87 g/mol
LogP6.47
Rot. Bonds9

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

5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146520540) has the molecular formula C23H24Cl3NO5S and a molecular weight of 532.87 g/mol. Its IUPAC name is 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID146520540
Molecular FormulaC23H24Cl3NO5S
Molecular Weight532.87 g/mol
Exact Mass531.04
IUPAC Name5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole
SMILESC[C@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1)c1ocnc1S(C)(=O)=O
InChIInChI=1S/C23H24Cl3NO5S/c1-14(20-22(27-13-31-20)33(4,28)29)32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24/h5-8,11-14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyNXXHZTBHPRWNNJ-AWEZNQCLSA-N
XLogP6.47
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole (CID 146520540) is 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole is C[C@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1)c1ocnc1S(C)(=O)=O.
What is the InChIKey of 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is NXXHZTBHPRWNNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24Cl3NO5S/c1-14(20-22(27-13-31-20)33(4,28)29)32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24/h5-8,11-14H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole?
5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 532.87 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146520540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).