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Chemical ID: 6647513

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)CC

Chemical ID:

6647513

Name [?]:

[4-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)CC

InChi [?]:

InChI=1/C29H32N2O6/c1-4-6-17-35-24-14-10-23(11-15-24)29(33)37-26-16-9-22(18-27(26)34-3)19-30-31-28(32)20-36-25-12-7-21(5-2)8-13-25/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,37,22,2,36,3,32,34,17,8,10,31,35,7,11,16,4,19,23,28,33,18,9,6,30,15,20,26,12,24,25,27,13,21,5,29,14/E:(7,8)(10,11)(12,13)(14,15)/rA:37nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₂N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8257
Area:	821.549
Solvation:	-8.71297
Coulombic:	-61.6

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	15
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	504.574
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.99
LogP (Chemaxon):	5.81

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value