(4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]

C18H16BrNO2 — CID 58134961

IUPAC(4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]
SMILESBrC1=NO[C@@]2(CCCc3cc(Oc4ccccc4)ccc32)C1
InChIInChI=1S/C18H16BrNO2/c19-17-12-18(22-20-17)10-4-5-13-11-15(8-9-16(13)18)21-14-6-2-1-3-7-14/h1-3,6-9,11H,4-5,10,12H2/t18-/m0/s1
InChIKeyXAJVSXISWAVDJB-SFHVURJKSA-N
MW358.24 g/mol
LogP5.14
Rot. Bonds2

About (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]

(4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole] (PubChem CID 58134961) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole].

Molecular Properties

Compound Name(4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]
PubChem CID58134961
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name(4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]
SMILESBrC1=NO[C@@]2(CCCc3cc(Oc4ccccc4)ccc32)C1
InChIInChI=1S/C18H16BrNO2/c19-17-12-18(22-20-17)10-4-5-13-11-15(8-9-16(13)18)21-14-6-2-1-3-7-14/h1-3,6-9,11H,4-5,10,12H2/t18-/m0/s1
InChIKeyXAJVSXISWAVDJB-SFHVURJKSA-N
XLogP5.14
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.24
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]?
The IUPAC name of (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole] (CID 58134961) is (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole].
What is the SMILES notation for (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]?
The canonical SMILES for (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole] is BrC1=NO[C@@]2(CCCc3cc(Oc4ccccc4)ccc32)C1.
What is the InChIKey of (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]?
The InChIKey is XAJVSXISWAVDJB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrNO2/c19-17-12-18(22-20-17)10-4-5-13-11-15(8-9-16(13)18)21-14-6-2-1-3-7-14/h1-3,6-9,11H,4-5,10,12H2/t18-/m0/s1.
What are the key properties of (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]?
(4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole] has a molecular weight of 358.24 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-bromo-7-phenoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole] is sourced from PubChem (CID 58134961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).