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Chemical ID: 6631203

CCOc1ccc(cc1)NC(=O)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

Chemical ID:

6631203

Name [?]:

[4-[[(4-ethoxyphenyl)carbamoylformyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

CCOc1ccc(cc1)NC(=O)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C25H23N3O5/c1-3-32-21-14-10-20(11-15-21)27-23(29)24(30)28-26-16-18-6-12-22(13-7-18)33-25(31)19-8-4-17(2)5-9-19/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,33,2,29,31,19,23,28,32,6,8,20,22,5,9,17,30,18,27,7,4,21,11,13,25,16,10,15,12,14,26,3,24/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCOCCCCCCNCOCONNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1691
Area:	718.826
Solvation:	-4.80152
Coulombic:	-72.3054

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.467
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.3
LogP (Chemaxon):	4.77

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