2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate

C36H40Cl2N2O4 — CID 11592628

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H29NO2.C14H11Cl2NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h6-15,18H,5,16-17H2,1-4H3;1-7,17H,8H2,(H,18,19)
InChIKeyJKNWSRGPTGEIIX-UHFFFAOYSA-N
MW635.63 g/mol
LogP8.64
Rot. Bonds12

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (PubChem CID 11592628) has the molecular formula C36H40Cl2N2O4 and a molecular weight of 635.63 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
PubChem CID11592628
Molecular FormulaC36H40Cl2N2O4
Molecular Weight635.63 g/mol
Exact Mass634.24
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H29NO2.C14H11Cl2NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h6-15,18H,5,16-17H2,1-4H3;1-7,17H,8H2,(H,18,19)
InChIKeyJKNWSRGPTGEIIX-UHFFFAOYSA-N
XLogP8.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;formaldehyde
CID 175270994
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
CID 15329
[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
CID 77439760
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 11628651
2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 121494079
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
cesium [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,3-dimethylbutyl]azanide
CID 144772765
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;1-(ethylamino)-2-methylpropan-2-ol
CID 174752797
CID 87829814
CID 87829814
1,3-dihydroxypropan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 90057801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (CID 11592628) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The InChIKey is JKNWSRGPTGEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.C14H11Cl2NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h6-15,18H,5,16-17H2,1-4H3;1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate has a molecular weight of 635.63 g/mol, XLogP of 8.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is sourced from PubChem (CID 11592628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).