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

C27H31NO3S — CID 68686054

IUPAC3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)c4nccs4)cc3)ccc21
InChIInChI=1S/C27H31NO3S/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-31-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-32-25/h5-10,13-15,21H,11-12,16-17H2,1-4H3,(H,29,30)
InChIKeyOHOVNVDAIPZOES-UHFFFAOYSA-N
MW449.62 g/mol
LogP6.68
Rot. Bonds7

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

3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 68686054) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID68686054
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)c4nccs4)cc3)ccc21
InChIInChI=1S/C27H31NO3S/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-31-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-32-25/h5-10,13-15,21H,11-12,16-17H2,1-4H3,(H,29,30)
InChIKeyOHOVNVDAIPZOES-UHFFFAOYSA-N
XLogP6.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 68686054) is 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)c4nccs4)cc3)ccc21.
What is the InChIKey of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is OHOVNVDAIPZOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-31-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-32-25/h5-10,13-15,21H,11-12,16-17H2,1-4H3,(H,29,30).
What are the key properties of 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 449.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 68686054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).