ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6645828

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2)Oc3ccc(cc3)OCc4ccccc4

Chemical ID:

6645828

Name [?]:

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

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2)Oc3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C30H26N2O5/c1-22(36-27-18-16-26(17-19-27)35-21-24-8-4-2-5-9-24)29(33)32-31-20-23-12-14-28(15-13-23)37-30(34)25-10-6-3-7-11-25/h2-20,22H,21H2,1H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,35,20,34,36,19,21,33,37,18,22,9,13,10,12,26,28,25,29,7,31,2,8,32,17,27,24,11,3,15,6,5,4,16,30,23,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:37cCCCONNCCCCCCCOCOCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s2;s23;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₆N₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3937
Area:	793.47
Solvation:	-7.44301
Coulombic:	-56.5814

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	494.538
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.33
LogP (Chemaxon):	6.31

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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