methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate

C31H33NO5 — CID 171649043

IUPACmethyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1)c1ccc2occc2c1
InChIInChI=1S/C31H33NO5/c1-35-31(34)19-28(23-11-13-29-24(16-23)14-15-36-29)22-9-8-21-10-12-27(18-25(21)17-22)37-20-30(33)32-26-6-4-2-3-5-7-26/h8-18,26,28H,2-7,19-20H2,1H3,(H,32,33)
InChIKeyZQVZUFRNIVZVIJ-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.50
Rot. Bonds8

About methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate

methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate (PubChem CID 171649043) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
PubChem CID171649043
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Namemethyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1)c1ccc2occc2c1
InChIInChI=1S/C31H33NO5/c1-35-31(34)19-28(23-11-13-29-24(16-23)14-15-36-29)22-9-8-21-10-12-27(18-25(21)17-22)37-20-30(33)32-26-6-4-2-3-5-7-26/h8-18,26,28H,2-7,19-20H2,1H3,(H,32,33)
InChIKeyZQVZUFRNIVZVIJ-UHFFFAOYSA-N
XLogP6.50
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
CID 171649075
methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
CID 171648975
3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine
CID 171649101
(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 176514195
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
CID 171649202
3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 171649053
methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate
CID 171649231
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036
methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
CID 171649015
3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid
CID 171649147
N-cyclopentyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 134007945
N-cyclododecyl-2-(4-methylphenoxy)acetamide
CID 2788426

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
The IUPAC name of methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate (CID 171649043) is methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate is COC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1)c1ccc2occc2c1.
What is the InChIKey of methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
The InChIKey is ZQVZUFRNIVZVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-35-31(34)19-28(23-11-13-29-24(16-23)14-15-36-29)22-9-8-21-10-12-27(18-25(21)17-22)37-20-30(33)32-26-6-4-2-3-5-7-26/h8-18,26,28H,2-7,19-20H2,1H3,(H,32,33).
What are the key properties of methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate has a molecular weight of 499.61 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 171649043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).