ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4128846

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OCC

Chemical ID:

4128846

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C28H30N2O6/c1-3-5-18-34-24-14-16-25(17-15-24)35-20-27(31)30-29-19-21-6-10-26(11-7-21)36-28(32)22-8-12-23(13-9-22)33-4-2/h6-17,19H,3-5,18,20H2,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,2,35,3,20,24,29,33,21,23,30,32,7,11,8,10,4,18,13,19,28,31,6,9,22,14,26,17,16,15,27,34,5,12,25/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6213
Area:	808.281
Solvation:	-8.58569
Coulombic:	-60.6746

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	15
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	490.548
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.78
LogP (Chemaxon):	5.29

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