2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one

C35H38Cl2N2O3 — CID 11628651

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILESCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C21H27NO.C14H11Cl2NO2/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h6-15,17H,5,16H2,1-4H3;1-7,17H,8H2,(H,18,19)
InChIKeyCHEPCNLUWFDWAI-UHFFFAOYSA-N
MW605.61 g/mol
LogP8.66
Rot. Bonds11

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one (PubChem CID 11628651) has the molecular formula C35H38Cl2N2O3 and a molecular weight of 605.61 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
PubChem CID11628651
Molecular FormulaC35H38Cl2N2O3
Molecular Weight605.61 g/mol
Exact Mass604.23
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILESCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C21H27NO.C14H11Cl2NO2/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h6-15,17H,5,16H2,1-4H3;1-7,17H,8H2,(H,18,19)
InChIKeyCHEPCNLUWFDWAI-UHFFFAOYSA-N
XLogP8.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 11592628
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;1-(ethylamino)-2-methylpropan-2-ol
CID 174752797
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
CID 87829814
CID 87829814
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
cesium [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,3-dimethylbutyl]azanide
CID 144772765
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
(3R)-3-(dimethylamino)-6-oxo-5,5-diphenyloctanoic acid
CID 154665813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one (CID 11628651) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one is CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one?
The InChIKey is CHEPCNLUWFDWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C14H11Cl2NO2/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h6-15,17H,5,16H2,1-4H3;1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one has a molecular weight of 605.61 g/mol, XLogP of 8.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one is sourced from PubChem (CID 11628651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).