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Chemical ID: 4160396

Chemical ID:

4160396

Name [?]:

methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate

SMILES [?]:

Cc1ccc(c(c1)C)OCCCC(=O)Nc2ccccc2C(=O)OC

InChi [?]:

InChI=1/C20H23NO4/c1-14-10-11-18(15(2)13-14)25-12-6-9-19(22)21-17-8-5-4-7-16(17)20(23)24-3/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,8,25,19,18,11,20,17,12,3,4,10,7,2,6,21,16,5,13,22,15,14,23,24,9/rA:25nCCCCCCCCOCCCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃NO₄
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7123
Area:	586.89
Solvation:	-3.95995
Coulombic:	-48.2707

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	341.401
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.22
LogP (Chemaxon):	4.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value