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Chemical ID: 4087132

Chemical ID:

4087132

Name [?]:

methyl 3-[2-(3,5-dimethylphenoxy)acetyl]aminobenzoate

SMILES [?]:

Cc1cc(cc(c1)OCC(=O)Nc2cccc(c2)C(=O)OC)C

InChi [?]:

InChI=1/C18H19NO4/c1-12-7-13(2)9-16(8-12)23-11-17(20)19-15-6-4-5-14(10-15)18(21)22-3/h4-10H,11H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,22,15,16,14,3,7,5,18,9,2,4,17,13,6,10,19,12,11,20,21,8/E:(1,2)(8,9)(12,13)/rA:23nCCCCCCCOCCONCCCCCCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉NO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.56905
Area:	543.45
Solvation:	-5.01721
Coulombic:	-47.7212

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	313.348
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.49
LogP (Chemaxon):	3.36

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