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Chemical ID: 5591946

Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

Chemical ID:

5591946

Name [?]:

[4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C23H20N2O4/c1-17-6-5-9-21(14-17)28-16-22(26)25-24-15-18-10-12-20(13-11-18)29-23(27)19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,4,3,25,29,5,16,20,17,19,7,14,9,2,15,24,18,6,10,22,13,12,11,23,8,21/E:(3,4)(7,8)(10,11)(12,13)/rA:29nCCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0908
Area:	649.106
Solvation:	-6.13683
Coulombic:	-47.2274

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	388.416
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.61
LogP (Chemaxon):	4.71

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