5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride

C21H24Cl3NO2 — CID 70615154

IUPAC5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride
SMILESCC(C(CC(=CC(=O)O)c1ccccc1)c1ccc(Cl)c(Cl)c1)N(C)C.Cl
InChIInChI=1S/C21H23Cl2NO2.ClH/c1-14(24(2)3)18(16-9-10-19(22)20(23)12-16)11-17(13-21(25)26)15-7-5-4-6-8-15;/h4-10,12-14,18H,11H2,1-3H3,(H,25,26);1H
InChIKeyHWTUEXVZTZFHCM-UHFFFAOYSA-N
MW428.79 g/mol
LogP6.01
Rot. Bonds7

About 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride

5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride (PubChem CID 70615154) has the molecular formula C21H24Cl3NO2 and a molecular weight of 428.79 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride
PubChem CID70615154
Molecular FormulaC21H24Cl3NO2
Molecular Weight428.79 g/mol
Exact Mass427.09
IUPAC Name5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride
SMILESCC(C(CC(=CC(=O)O)c1ccccc1)c1ccc(Cl)c(Cl)c1)N(C)C.Cl
InChIInChI=1S/C21H23Cl2NO2.ClH/c1-14(24(2)3)18(16-9-10-19(22)20(23)12-16)11-17(13-21(25)26)15-7-5-4-6-8-15;/h4-10,12-14,18H,11H2,1-3H3,(H,25,26);1H
InChIKeyHWTUEXVZTZFHCM-UHFFFAOYSA-N
XLogP6.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 56.01
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

N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418
(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid
CID 82049357
1-(3,4-dichlorophenyl)-1-(dimethylamino)propan-2-one;hydrochloride
CID 71239032
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
CID 57110689
4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
CID 116910574
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
2-(3,4-dichlorophenyl)-2-(dimethylamino)acetaldehyde
CID 116908705
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,2-dimethyl-3-phenylpropanamide;hydrochloride
CID 119683610
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734
6-methyl-3-phenylhept-2-enoic acid
CID 123162067

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride?
The IUPAC name of 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride (CID 70615154) is 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride?
The canonical SMILES for 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride is CC(C(CC(=CC(=O)O)c1ccccc1)c1ccc(Cl)c(Cl)c1)N(C)C.Cl.
What is the InChIKey of 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride?
The InChIKey is HWTUEXVZTZFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2.ClH/c1-14(24(2)3)18(16-9-10-19(22)20(23)12-16)11-17(13-21(25)26)15-7-5-4-6-8-15;/h4-10,12-14,18H,11H2,1-3H3,(H,25,26);1H.
What are the key properties of 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride?
5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride has a molecular weight of 428.79 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride is sourced from PubChem (CID 70615154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).