ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4621191

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc(cc3)OC

Chemical ID:

4621191

Name [?]:

[2-ethoxy-4-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C24H22N2O5/c1-3-30-22-15-17(9-14-21(22)31-24(28)19-7-5-4-6-8-19)16-25-26-23(27)18-10-12-20(29-2)13-11-18/h4-16H,3H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,31,2,16,15,17,14,18,7,25,29,26,28,8,5,19,6,24,13,27,9,4,22,11,20,21,23,12,30,3,10/E:(5,6)(7,8)(10,11)(12,13)/rA:31nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3879
Area:	665.695
Solvation:	-6.25447
Coulombic:	-55.4865

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	418.442
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.48
LogP (Chemaxon):	4.31

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