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Chemical ID: 6629795

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3CC=C

Chemical ID:

6629795

Name [?]:

[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3CC=C

InChi [?]:

InChI=1/C29H30N2O6/c1-4-9-22-10-7-8-11-25(22)36-20-28(32)31-30-19-21-12-17-26(27(18-21)35-6-3)37-29(33)23-13-15-24(16-14-23)34-5-2/h4,7-8,10-19H,1,5-6,9,20H2,2-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:37,1,21,36,2,20,32,31,35,33,30,15,6,8,5,9,14,17,22,27,16,34,7,4,29,13,18,25,10,23,24,26,11,3,19,28,12/E:(13,14)(15,16)/rA:37nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6313
Area:	811.023
Solvation:	-8.64432
Coulombic:	-62.7117

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	15
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	502.558
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.67
LogP (Chemaxon):	5.47

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