methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate

C31H30N2O4 — CID 20828843

IUPACmethyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2c(O[C@@H](Cc3ncc[nH]3)c3ccccc3)ccc3c2CCCC3=O)cc1
InChIInChI=1S/C31H30N2O4/c1-36-31(35)23-13-10-21(11-14-23)12-15-26-24-8-5-9-27(34)25(24)16-17-28(26)37-29(20-30-32-18-19-33-30)22-6-3-2-4-7-22/h2-4,6-7,10-11,13-14,16-19,29H,5,8-9,12,15,20H2,1H3,(H,32,33)/t29-/m0/s1
InChIKeyDDDDISDQTKMMCI-LJAQVGFWSA-N
MW494.59 g/mol
LogP5.86
Rot. Bonds9

About methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate

methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate (PubChem CID 20828843) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate
PubChem CID20828843
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Namemethyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2c(O[C@@H](Cc3ncc[nH]3)c3ccccc3)ccc3c2CCCC3=O)cc1
InChIInChI=1S/C31H30N2O4/c1-36-31(35)23-13-10-21(11-14-23)12-15-26-24-8-5-9-27(34)25(24)16-17-28(26)37-29(20-30-32-18-19-33-30)22-6-3-2-4-7-22/h2-4,6-7,10-11,13-14,16-19,29H,5,8-9,12,15,20H2,1H3,(H,32,33)/t29-/m0/s1
InChIKeyDDDDISDQTKMMCI-LJAQVGFWSA-N
XLogP5.86
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate (CID 20828843) is methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCc2c(O[C@@H](Cc3ncc[nH]3)c3ccccc3)ccc3c2CCCC3=O)cc1.
What is the InChIKey of methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate?
The InChIKey is DDDDISDQTKMMCI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-36-31(35)23-13-10-21(11-14-23)12-15-26-24-8-5-9-27(34)25(24)16-17-28(26)37-29(20-30-32-18-19-33-30)22-6-3-2-4-7-22/h2-4,6-7,10-11,13-14,16-19,29H,5,8-9,12,15,20H2,1H3,(H,32,33)/t29-/m0/s1.
What are the key properties of methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate?
methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate has a molecular weight of 494.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]benzoate is sourced from PubChem (CID 20828843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).