methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate

C25H24N2O3 — CID 44547032

IUPACmethyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Oc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C25H24N2O3/c1-25(2,24(28)29-3)23(27-15-14-26-17-27)19-9-11-21(12-10-19)30-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23H,1-3H3
InChIKeyCHHVTDCSQGINRS-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.62
Rot. Bonds6

About methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate

methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate (PubChem CID 44547032) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
PubChem CID44547032
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Oc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C25H24N2O3/c1-25(2,24(28)29-3)23(27-15-14-26-17-27)19-9-11-21(12-10-19)30-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23H,1-3H3
InChIKeyCHHVTDCSQGINRS-UHFFFAOYSA-N
XLogP5.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
The IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate (CID 44547032) is methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate is COC(=O)C(C)(C)C(c1ccc(Oc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
The InChIKey is CHHVTDCSQGINRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-25(2,24(28)29-3)23(27-15-14-26-17-27)19-9-11-21(12-10-19)30-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23H,1-3H3.
What are the key properties of methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate has a molecular weight of 400.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazol-1-yl-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate is sourced from PubChem (CID 44547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).