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Chemical ID: 6631121

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3ccc(cc3)OCc4ccccc4

Chemical ID:

6631121

Name [?]:

[4-[2-(4-benzyloxyphenoxy)propanoylaminoiminomethyl]phenyl] 2-fluorobenzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C30H25FN2O5/c1-21(37-25-17-15-24(16-18-25)36-20-23-7-3-2-4-8-23)29(34)33-32-19-22-11-13-26(14-12-22)38-30(35)27-9-5-6-10-28(27)31/h2-19,21H,20H2,1H3,(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,36,35,37,19,20,34,38,18,21,9,13,10,12,27,29,26,30,7,32,2,8,33,28,25,11,17,22,3,15,23,6,5,4,16,31,24,14/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:38cCCCONNCCCCCCCOCOCCCCCCFOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s2;s24;s25;d26;s27;d28;d25s29;s28;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₅FN₂O₅
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1694
Area:	796.78
Solvation:	-8.75006
Coulombic:	-58.6388

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	512.528
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.49
LogP (Chemaxon):	6.45

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