ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6650273

CCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

Chemical ID:

6650273

Name [?]:

[4-[[2-(4-propylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

CCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C26H26N2O4/c1-3-4-20-7-13-23(14-8-20)31-18-25(29)28-27-17-21-9-15-24(16-10-21)32-26(30)22-11-5-19(2)6-12-22/h5-17H,3-4,18H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,3,28,30,5,9,18,22,27,31,6,8,19,21,16,11,29,4,17,26,7,20,12,24,15,14,13,25,10,23/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8788
Area:	720.545
Solvation:	-6.13478
Coulombic:	-47.6337

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.496
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.08
LogP (Chemaxon):	5.97

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