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Chemical ID: 4823580

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3

Chemical ID:

4823580

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C25H24N2O4/c1-18(2)20-11-13-22(14-12-20)30-17-24(28)27-26-16-19-7-6-10-23(15-19)31-25(29)21-8-4-3-5-9-21/h3-16,18H,17H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,3,29,28,30,19,18,27,31,20,5,9,6,8,22,16,11,2,17,4,26,7,21,12,24,15,14,13,25,10,23/E:(1,2)(4,5)(8,9)(11,12)(13,14)/rA:31nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2061
Area:	693.229
Solvation:	-6.12461
Coulombic:	-47.829

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	416.469
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.58
LogP (Chemaxon):	5.44

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