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

C29H36N2O3 — CID 68685482

IUPAC3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
SMILESCc1cc2c(cc1COc1ccc(C(CC(=O)O)c3nccn3C)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H36N2O3/c1-19-15-24-25(29(4,5)12-11-28(24,2)3)16-21(19)18-34-22-9-7-20(8-10-22)23(17-26(32)33)27-30-13-14-31(27)6/h7-10,13-16,23H,11-12,17-18H2,1-6H3,(H,32,33)
InChIKeyNTUAELDTRXNPFN-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.26
Rot. Bonds7

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

3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 68685482) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
PubChem CID68685482
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
SMILESCc1cc2c(cc1COc1ccc(C(CC(=O)O)c3nccn3C)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H36N2O3/c1-19-15-24-25(29(4,5)12-11-28(24,2)3)16-21(19)18-34-22-9-7-20(8-10-22)23(17-26(32)33)27-30-13-14-31(27)6/h7-10,13-16,23H,11-12,17-18H2,1-6H3,(H,32,33)
InChIKeyNTUAELDTRXNPFN-UHFFFAOYSA-N
XLogP6.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
CID 159413108
ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
CID 161408484
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68683820
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 15603843
(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid
CID 59218411
3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
CID 143640850
3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid
CID 59218456
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 69189212

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid (CID 68685482) is 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid is Cc1cc2c(cc1COc1ccc(C(CC(=O)O)c3nccn3C)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
The InChIKey is NTUAELDTRXNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-19-15-24-25(29(4,5)12-11-28(24,2)3)16-21(19)18-34-22-9-7-20(8-10-22)23(17-26(32)33)27-30-13-14-31(27)6/h7-10,13-16,23H,11-12,17-18H2,1-6H3,(H,32,33).
What are the key properties of 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid?
3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68685482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).