(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one

C19H16ClF3O3 — CID 102481797

IUPAC(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(OC)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H16ClF3O3/c1-3-17(12-6-10-15(25-2)11-7-12)16(24)26-18(17,19(21,22)23)13-4-8-14(20)9-5-13/h4-11H,3H2,1-2H3/t17-,18+/m1/s1
InChIKeyBMBNQZLXSUQEDP-MSOLQXFVSA-N
MW384.78 g/mol
LogP5.01
Rot. Bonds4

About (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one

(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one (PubChem CID 102481797) has the molecular formula C19H16ClF3O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one
PubChem CID102481797
Molecular FormulaC19H16ClF3O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Name(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one
SMILESCC[C@@]1(c2ccc(OC)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H16ClF3O3/c1-3-17(12-6-10-15(25-2)11-7-12)16(24)26-18(17,19(21,22)23)13-4-8-14(20)9-5-13/h4-11H,3H2,1-2H3/t17-,18+/m1/s1
InChIKeyBMBNQZLXSUQEDP-MSOLQXFVSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.78
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one (CID 102481797) is (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one is CC[C@@]1(c2ccc(OC)cc2)C(=O)O[C@]1(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is BMBNQZLXSUQEDP-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H16ClF3O3/c1-3-17(12-6-10-15(25-2)11-7-12)16(24)26-18(17,19(21,22)23)13-4-8-14(20)9-5-13/h4-11H,3H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one?
(3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 384.78 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)-3-ethyl-3-(4-methoxyphenyl)-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102481797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).