tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium

C25H33NO4S — CID 174147052

IUPACtert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
SMILESCCOC(=O)CC1(N[S+]([O-])C(C)(C)C)CCCc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H33NO4S/c1-5-29-23(27)17-25(26-31(28)24(2,3)4)15-9-12-20-13-14-21(16-22(20)25)30-18-19-10-7-6-8-11-19/h6-8,10-11,13-14,16,26H,5,9,12,15,17-18H2,1-4H3
InChIKeyMXFFZKDQLPFOSD-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.80
Rot. Bonds8

About tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium

tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium (PubChem CID 174147052) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
PubChem CID174147052
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Nametert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
SMILESCCOC(=O)CC1(N[S+]([O-])C(C)(C)C)CCCc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H33NO4S/c1-5-29-23(27)17-25(26-31(28)24(2,3)4)15-9-12-20-13-14-21(16-22(20)25)30-18-19-10-7-6-8-11-19/h6-8,10-11,13-14,16,26H,5,9,12,15,17-18H2,1-4H3
InChIKeyMXFFZKDQLPFOSD-UHFFFAOYSA-N
XLogP4.80
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium with MolForge

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Related Compounds

methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
1-amino-7-ethoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 21491277
ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 163766107
1-amino-7-ethoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid;hydrochloride
CID 70632149
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
CID 176611133
sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide
CID 162134371
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
ethyl 2-(6-phenylmethoxy-1-benzofuran-3-yl)acetate
CID 91423659

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium (CID 174147052) is tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium is CCOC(=O)CC1(N[S+]([O-])C(C)(C)C)CCCc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium?
The InChIKey is MXFFZKDQLPFOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-5-29-23(27)17-25(26-31(28)24(2,3)4)15-9-12-20-13-14-21(16-22(20)25)30-18-19-10-7-6-8-11-19/h6-8,10-11,13-14,16,26H,5,9,12,15,17-18H2,1-4H3.
What are the key properties of tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium?
tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium has a molecular weight of 443.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174147052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).