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Chemical ID: 6649937

C=CCc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

Chemical ID:

6649937

Name [?]:

[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

C=CCc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C25H21ClN2O4/c1-2-6-19-7-3-4-10-23(19)31-17-24(29)28-27-16-18-11-13-22(14-12-18)32-25(30)20-8-5-9-21(26)15-20/h2-5,7-16H,1,6,17H2,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,7,28,3,5,27,29,8,18,22,19,21,31,16,11,17,4,26,30,20,9,12,24,32,15,14,13,25,10,23/E:(11,12)(13,14)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9483
Area:	725.625
Solvation:	-6.19229
Coulombic:	-48.9406

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.898
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.88
LogP (Chemaxon):	5.81

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