acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate

C34H41NO4 — CID 142915373

IUPACacetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
SMILESC#C.CC(C)(C)C(=O)Oc1ccc2c(c1)CCCC2.CCN(Cc1ccc(CC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C17H19NO2.C15H20O2.C2H2/c1-2-18(16-6-4-3-5-7-16)13-15-10-8-14(9-11-15)12-17(19)20;1-15(2,3)14(16)17-13-9-8-11-6-4-5-7-12(11)10-13;1-2/h3-11H,2,12-13H2,1H3,(H,19,20);8-10H,4-7H2,1-3H3;1-2H
InChIKeySTORUBCXJXLZON-UHFFFAOYSA-N
MW527.71 g/mol
LogP7.11
Rot. Bonds7

About acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate

acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate (PubChem CID 142915373) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameacetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
PubChem CID142915373
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Nameacetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate
SMILESC#C.CC(C)(C)C(=O)Oc1ccc2c(c1)CCCC2.CCN(Cc1ccc(CC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C17H19NO2.C15H20O2.C2H2/c1-2-18(16-6-4-3-5-7-16)13-15-10-8-14(9-11-15)12-17(19)20;1-15(2,3)14(16)17-13-9-8-11-6-4-5-7-12(11)10-13;1-2/h3-11H,2,12-13H2,1H3,(H,19,20);8-10H,4-7H2,1-3H3;1-2H
InChIKeySTORUBCXJXLZON-UHFFFAOYSA-N
XLogP7.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
The IUPAC name of acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate (CID 142915373) is acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate is C#C.CC(C)(C)C(=O)Oc1ccc2c(c1)CCCC2.CCN(Cc1ccc(CC(=O)O)cc1)c1ccccc1.
What is the InChIKey of acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
The InChIKey is STORUBCXJXLZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C15H20O2.C2H2/c1-2-18(16-6-4-3-5-7-16)13-15-10-8-14(9-11-15)12-17(19)20;1-15(2,3)14(16)17-13-9-8-11-6-4-5-7-12(11)10-13;1-2/h3-11H,2,12-13H2,1H3,(H,19,20);8-10H,4-7H2,1-3H3;1-2H.
What are the key properties of acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate?
acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate has a molecular weight of 527.71 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[4-[(N-ethylanilino)methyl]phenyl]acetic acid;5,6,7,8-tetrahydronaphthalen-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 142915373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).