acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate

C29H39NO6 — CID 142915256

IUPACacetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
SMILESC#C.CC(C)(C)C(=O)Oc1ccc2c(c1)CCCC2.CCOC(=O)CNc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20O2.C12H17NO4.C2H2/c1-15(2,3)14(16)17-13-9-8-11-6-4-5-7-12(11)10-13;1-4-17-12(14)8-13-9-5-6-10(15-2)11(7-9)16-3;1-2/h8-10H,4-7H2,1-3H3;5-7,13H,4,8H2,1-3H3;1-2H
InChIKeyKNLNOZGWDQXLEW-UHFFFAOYSA-N
MW497.63 g/mol
LogP5.45
Rot. Bonds7

About acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate

acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate (PubChem CID 142915256) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameacetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
PubChem CID142915256
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Nameacetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
SMILESC#C.CC(C)(C)C(=O)Oc1ccc2c(c1)CCCC2.CCOC(=O)CNc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20O2.C12H17NO4.C2H2/c1-15(2,3)14(16)17-13-9-8-11-6-4-5-7-12(11)10-13;1-4-17-12(14)8-13-9-5-6-10(15-2)11(7-9)16-3;1-2/h8-10H,4-7H2,1-3H3;5-7,13H,4,8H2,1-3H3;1-2H
InChIKeyKNLNOZGWDQXLEW-UHFFFAOYSA-N
XLogP5.45
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
The IUPAC name of acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate (CID 142915256) is acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate is C#C.CC(C)(C)C(=O)Oc1ccc2c(c1)CCCC2.CCOC(=O)CNc1ccc(OC)c(OC)c1.
What is the InChIKey of acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
The InChIKey is KNLNOZGWDQXLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C12H17NO4.C2H2/c1-15(2,3)14(16)17-13-9-8-11-6-4-5-7-12(11)10-13;1-4-17-12(14)8-13-9-5-6-10(15-2)11(7-9)16-3;1-2/h8-10H,4-7H2,1-3H3;5-7,13H,4,8H2,1-3H3;1-2H.
What are the key properties of acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate has a molecular weight of 497.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl 2-(3,4-dimethoxyanilino)acetate;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 142915256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).