3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid

C27H33NO4 — CID 143426874

IUPAC3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)C4=NCCO4)cc3)ccc21
InChIInChI=1S/C27H33NO4/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-32-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-31-25/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,29,30)
InChIKeySAJOXYVMZFOKLN-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.60
Rot. Bonds7

About 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid

3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 143426874) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
PubChem CID143426874
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)C4=NCCO4)cc3)ccc21
InChIInChI=1S/C27H33NO4/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-32-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-31-25/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,29,30)
InChIKeySAJOXYVMZFOKLN-UHFFFAOYSA-N
XLogP5.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
CID 59218468
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid
CID 141372793
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68683820
dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate
CID 158090477
3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68685482
dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide
CID 159090031
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771717

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid (CID 143426874) is 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid is CC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)C4=NCCO4)cc3)ccc21.
What is the InChIKey of 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
The InChIKey is SAJOXYVMZFOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-32-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-31-25/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,29,30).
What are the key properties of 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 435.56 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143426874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).