(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid

C23H29NO2 — CID 70524409

IUPAC(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
SMILESCC/C(=C\C(=O)O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-19(16-22(25)26)23(17-18(2)24(3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16,18H,5,17H2,1-4H3,(H,25,26)/b19-16+
InChIKeyAXHSKRBNPKJLIU-KNTRCKAVSA-N
MW351.49 g/mol
LogP4.73
Rot. Bonds8

About (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid

(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid (PubChem CID 70524409) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
PubChem CID70524409
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
SMILESCC/C(=C\C(=O)O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-19(16-22(25)26)23(17-18(2)24(3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16,18H,5,17H2,1-4H3,(H,25,26)/b19-16+
InChIKeyAXHSKRBNPKJLIU-KNTRCKAVSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
4-(dimethylamino)-2,2-diphenyl-N-propan-2-ylpentanamide;hydrochloride
CID 3032186
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
CID 122684376
(4S)-4-(dimethylamino)-1-(4-ethylphenyl)-2,2-diphenylpentan-1-one
CID 154665815
(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
CID 164732602
[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate
CID 176556984
6-(dimethylamino)-4,4-diphenylheptan-2-one
CID 54516525
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977
6-(dimethylamino)-4,4-diphenylheptan-3-one;1-ethenylimidazole
CID 174979637

Frequently Asked Questions

What is the IUPAC name of (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid?
The IUPAC name of (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid (CID 70524409) is (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid.
What is the SMILES notation for (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid?
The canonical SMILES for (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid is CC/C(=C\C(=O)O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid?
The InChIKey is AXHSKRBNPKJLIU-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-19(16-22(25)26)23(17-18(2)24(3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16,18H,5,17H2,1-4H3,(H,25,26)/b19-16+.
What are the key properties of (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid?
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid is sourced from PubChem (CID 70524409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).