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Chemical ID: 6628264

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3OC)CC=C

Chemical ID:

6628264

Name [?]:

[4-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3OC)CC=C

InChi [?]:

InChI=1/C28H28N2O6/c1-4-9-20-12-14-23(25(16-20)33-3)35-19-27(31)30-29-18-21-13-15-24(26(17-21)34-5-2)36-28(32)22-10-7-6-8-11-22/h4,6-8,10-18H,1,5,9,19H2,2-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:36,1,33,35,2,16,15,17,34,14,18,28,7,27,8,30,5,19,24,29,6,13,26,9,31,4,22,11,20,21,23,12,32,3,25,10/E:(7,8)(10,11)/rA:36nCCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCOCCCC/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;s25;s26;d27;s28;d29;d26s30;s31;s32;s29;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.96158
Area:	788.101
Solvation:	-9.74095
Coulombic:	-62.2101

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	488.532
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.19
LogP (Chemaxon):	5.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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