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

C29H35NO4 — CID 67332531

IUPAC3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCCC1(CC)CCC(C)(C)c2ccc(COc3ccc(C(CC(=O)O)c4ccon4)cc3)cc21
InChIInChI=1S/C29H35NO4/c1-5-29(6-2)15-14-28(3,4)24-12-7-20(17-25(24)29)19-33-22-10-8-21(9-11-22)23(18-27(31)32)26-13-16-34-30-26/h7-13,16-17,23H,5-6,14-15,18-19H2,1-4H3,(H,31,32)
InChIKeyBZCFFLUOJOTUOT-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.99
Rot. Bonds9

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

3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 67332531) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID67332531
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCCC1(CC)CCC(C)(C)c2ccc(COc3ccc(C(CC(=O)O)c4ccon4)cc3)cc21
InChIInChI=1S/C29H35NO4/c1-5-29(6-2)15-14-28(3,4)24-12-7-20(17-25(24)29)19-33-22-10-8-21(9-11-22)23(18-27(31)32)26-13-16-34-30-26/h7-13,16-17,23H,5-6,14-15,18-19H2,1-4H3,(H,31,32)
InChIKeyBZCFFLUOJOTUOT-UHFFFAOYSA-N
XLogP6.99
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
CID 59218468
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
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
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-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 159570118
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 162128873
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of 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) is 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is CCC1(CC)CCC(C)(C)c2ccc(COc3ccc(C(CC(=O)O)c4ccon4)cc3)cc21.
What is the InChIKey of 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is BZCFFLUOJOTUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-5-29(6-2)15-14-28(3,4)24-12-7-20(17-25(24)29)19-33-22-10-8-21(9-11-22)23(18-27(31)32)26-13-16-34-30-26/h7-13,16-17,23H,5-6,14-15,18-19H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 461.60 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 67332531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).