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Chemical ID: 6650428

CCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

Chemical ID:

6650428

Name [?]:

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

SMILES [?]:

CCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C25H23ClN2O4/c1-2-4-18-7-11-22(12-8-18)31-17-24(29)28-27-16-19-9-13-23(14-10-19)32-25(30)20-5-3-6-21(26)15-20/h3,5-16H,2,4,17H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,28,3,27,29,5,9,18,22,6,8,19,21,31,16,11,4,17,26,30,7,20,12,24,32,15,14,13,25,10,23/E:(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;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:	C₂₅H₂₃ClN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1558
Area:	734.696
Solvation:	-6.21159
Coulombic:	-47.6396

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.914
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.27
LogP (Chemaxon):	6.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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