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Chemical ID: 6645710

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)Cl

Chemical ID:

6645710

Name [?]:

[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] benzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H21ClN2O5/c1-16(31-20-11-9-19(25)10-12-20)23(28)27-26-15-17-8-13-21(22(14-17)30-2)32-24(29)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,15,22,21,23,20,24,9,28,30,27,31,10,13,7,2,8,19,29,26,11,12,3,17,32,6,5,4,18,14,25,16/E:(4,5)(6,7)(9,10)(11,12)/rA:32cCCCONNCCCCCCCOCOCOCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6073
Area:	708.83
Solvation:	-7.11346
Coulombic:	-55.4255

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.887
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.97
LogP (Chemaxon):	5.05

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