(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

C17H18BrNO — CID 10404485

IUPAC(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc3ccccc3c2Br)=N1
InChIInChI=1S/C17H18BrNO/c1-17(2,3)14-10-20-16(19-14)13-9-8-11-6-4-5-7-12(11)15(13)18/h4-9,14H,10H2,1-3H3/t14-/m1/s1
InChIKeyIBVJLDZONJPHQU-CQSZACIVSA-N
MW332.24 g/mol
LogP4.79
Rot. Bonds1

About (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 10404485) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID10404485
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc3ccccc3c2Br)=N1
InChIInChI=1S/C17H18BrNO/c1-17(2,3)14-10-20-16(19-14)13-9-8-11-6-4-5-7-12(11)15(13)18/h4-9,14H,10H2,1-3H3/t14-/m1/s1
InChIKeyIBVJLDZONJPHQU-CQSZACIVSA-N
XLogP4.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 146025915
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
CID 71474923
(4S)-4-tert-butyl-2-[8-[8-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-1-yl]-4,5-dihydro-1,3-oxazole
CID 11092372
(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 23727304
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
(4S)-4-tert-butyl-2-(3-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
CID 10612982
methyl (2S)-2-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-5-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]propanoate
CID 139992299
(4S)-4-tert-butyl-2-[8-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3,6-diphenyl-9H-carbazol-1-yl]-4,5-dihydro-1,3-oxazole
CID 11296045
2-[4-bromo-6-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 75230461
(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 101234900
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
CID 176507761

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 10404485) is (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccc3ccccc3c2Br)=N1.
What is the InChIKey of (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is IBVJLDZONJPHQU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-17(2,3)14-10-20-16(19-14)13-9-8-11-6-4-5-7-12(11)15(13)18/h4-9,14H,10H2,1-3H3/t14-/m1/s1.
What are the key properties of (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 332.24 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10404485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).