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Chemical ID: 6647084

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3ccc(cc3)c4ccccc4

Chemical ID:

6647084

Name [?]:

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

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C29H23FN2O4/c1-20(35-24-17-13-23(14-18-24)22-7-3-2-4-8-22)28(33)32-31-19-21-11-15-25(16-12-21)36-29(34)26-9-5-6-10-27(26)30/h2-20H,1H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,34,33,35,19,20,32,36,18,21,9,13,27,29,10,12,26,30,7,2,8,31,28,25,11,17,22,3,15,23,6,5,4,16,24,14/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:36cCCCONNCCCCCCCOCOCCCCCCFOCCCCCCCCCCCC/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;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃FN₂O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3897
Area:	752.317
Solvation:	-7.41819
Coulombic:	-52.0042

Bond Count [?]

All:	39
Single:	24
Double:	15
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.502
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.8
LogP (Chemaxon):	6.61

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

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

Chemical Mix	Source	External ID	Descriptor	Value