methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate

C26H32O5 — CID 167092738

IUPACmethyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate
SMILESCOC(=O)CCCC1(CC(=O)OC)CCCc2c(C)cc(OCc3ccccc3)cc21
InChIInChI=1S/C26H32O5/c1-19-15-21(31-18-20-9-5-4-6-10-20)16-23-22(19)11-7-13-26(23,17-25(28)30-3)14-8-12-24(27)29-2/h4-6,9-10,15-16H,7-8,11-14,17-18H2,1-3H3
InChIKeyVFBGZLVXRXCWTH-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.05
Rot. Bonds9

About methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate

methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate (PubChem CID 167092738) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate
PubChem CID167092738
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Namemethyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate
SMILESCOC(=O)CCCC1(CC(=O)OC)CCCc2c(C)cc(OCc3ccccc3)cc21
InChIInChI=1S/C26H32O5/c1-19-15-21(31-18-20-9-5-4-6-10-20)16-23-22(19)11-7-13-26(23,17-25(28)30-3)14-8-12-24(27)29-2/h4-6,9-10,15-16H,7-8,11-14,17-18H2,1-3H3
InChIKeyVFBGZLVXRXCWTH-UHFFFAOYSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate with MolForge

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Related Compounds

methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
CID 129405058
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
CID 174147052
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-ethenyl-6-methyl-4-phenylmethoxyaniline
CID 143575474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
The IUPAC name of methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate (CID 167092738) is methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate.
What is the SMILES notation for methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
The canonical SMILES for methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate is COC(=O)CCCC1(CC(=O)OC)CCCc2c(C)cc(OCc3ccccc3)cc21.
What is the InChIKey of methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
The InChIKey is VFBGZLVXRXCWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-19-15-21(31-18-20-9-5-4-6-10-20)16-23-22(19)11-7-13-26(23,17-25(28)30-3)14-8-12-24(27)29-2/h4-6,9-10,15-16H,7-8,11-14,17-18H2,1-3H3.
What are the key properties of methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate has a molecular weight of 424.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-methoxy-2-oxoethyl)-5-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]butanoate is sourced from PubChem (CID 167092738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).