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Chemical ID: 4157123

Chemical ID:

4157123

Name [?]:

methyl 2-[4-(4-methoxyphenoxy)butanoylamino]benzoate

SMILES [?]:

COc1ccc(cc1)OCCCC(=O)Nc2ccccc2C(=O)OC

InChi [?]:

InChI=1/C19H21NO5/c1-23-14-9-11-15(12-10-14)25-13-5-8-18(21)20-17-7-4-3-6-16(17)19(22)24-2/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,25,19,18,11,20,17,12,4,8,5,7,10,3,6,21,16,13,22,15,14,23,2,24,9/E:(9,10)(11,12)/rA:25nCOCCCCCCOCCCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₅
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.23639
Area:	581.155
Solvation:	-5.29249
Coulombic:	-54.6488

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	343.374
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.47
LogP (Chemaxon):	3.25

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