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Chemical ID: 6490265

CC(C(=O)NN=Cc1c2ccccc2cc3c1cccc3)Oc4ccc(cc4)OCc5ccccc5

Chemical ID:

6490265

Name [?]:

N-(9-anthrylmethyleneamino)-2-(4-benzyloxyphenoxy)-propanamide

SMILES [?]:

CC(C(=O)NN=Cc1c2ccccc2cc3c1cccc3)Oc4ccc(cc4)OCc5ccccc5

InChi [?]:

InChI=1/C31H26N2O3/c1-22(36-27-17-15-26(16-18-27)35-21-23-9-3-2-4-10-23)31(34)33-32-20-30-28-13-7-5-11-24(28)19-25-12-6-8-14-29(25)30/h2-20,22H,21H2,1H3,(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,34,33,35,12,20,11,19,32,36,13,21,10,18,25,27,24,28,15,7,30,2,31,14,16,26,23,9,17,8,3,6,5,4,29,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(28,29)/rA:36cCCCONNCCCCCCCCCCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;d18;s19;s16d20;s2;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₆N₂O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7673
Area:	730.27
Solvation:	-6.48942
Coulombic:	-38.3272

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.55
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	8.36
LogP (Chemaxon):	7.08

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