[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate

C22H26N2O3 — CID 22018422

IUPAC[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(O)(c1ccc2cc(OC(=O)C(C)(C)C)ccc2c1)c1cnc[nH]1
InChIInChI=1S/C22H26N2O3/c1-14(2)22(26,19-12-23-13-24-19)17-8-6-16-11-18(9-7-15(16)10-17)27-20(25)21(3,4)5/h6-14,26H,1-5H3,(H,23,24)
InChIKeyMPISTYZWOBHDJW-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.41
Rot. Bonds4

About [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate

[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 22018422) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID22018422
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(O)(c1ccc2cc(OC(=O)C(C)(C)C)ccc2c1)c1cnc[nH]1
InChIInChI=1S/C22H26N2O3/c1-14(2)22(26,19-12-23-13-24-19)17-8-6-16-11-18(9-7-15(16)10-17)27-20(25)21(3,4)5/h6-14,26H,1-5H3,(H,23,24)
InChIKeyMPISTYZWOBHDJW-UHFFFAOYSA-N
XLogP4.41
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1H-imidazol-5-yl-(6-methoxynaphthalen-2-yl)methanone;1-(1H-imidazol-5-yl)-1-(6-methoxynaphthalen-2-yl)-2-methylpropan-1-ol
CID 158043294
6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-N-methoxynaphthalene-2-carboxamide
CID 18769145
6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-3-methoxynaphthalen-2-ol
CID 22018386
N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide
CID 70122165
N-ethyl-6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 22737877
(2S)-2-[[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carbonyl]amino]propanoic acid
CID 68883987
1-(2,3-dihydrobenzo[f][1]benzofuran-6-yl)-1-(1H-imidazol-5-yl)-2-methylpropan-1-ol
CID 18769089
2-(1H-imidazol-5-yl)-3-methylbutan-2-ol
CID 101065670
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
1-[6-(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
CID 69281314
1-(1H-imidazol-5-yl)-2-methyl-1-phenoxypropan-1-ol
CID 121305500
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748

Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 22018422) is [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)C(O)(c1ccc2cc(OC(=O)C(C)(C)C)ccc2c1)c1cnc[nH]1.
What is the InChIKey of [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is MPISTYZWOBHDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14(2)22(26,19-12-23-13-24-19)17-8-6-16-11-18(9-7-15(16)10-17)27-20(25)21(3,4)5/h6-14,26H,1-5H3,(H,23,24).
What are the key properties of [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate?
[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 366.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22018422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).