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Chemical ID: 5535743

Chemical ID:

5535743

Name [?]:

methyl 4-methyl-3-[4-(4-methylphenoxy)butanoylamino]benzoate

SMILES [?]:

Cc1ccc(cc1)OCCCC(=O)Nc2cc(ccc2C)C(=O)OC

InChi [?]:

InChI=1/C20H23NO4/c1-14-6-10-17(11-7-14)25-12-4-5-19(22)21-18-13-16(20(23)24-3)9-8-15(18)2/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,21,25,10,11,3,7,19,18,4,6,9,16,2,20,17,5,15,12,22,14,13,23,24,8/E:(6,7)(10,11)/rA:25nCCCCCCCOCCCCONCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.1338
Area:	592.389
Solvation:	-4.67592
Coulombic:	-47.1169

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:	3.79
LogP (Chemaxon):	3.14

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value