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Chemical ID: 6647564

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3C

Chemical ID:

6647564

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3C

InChi [?]:

InChI=1/C28H30N2O6/c1-4-5-16-34-23-13-11-22(12-14-23)28(32)36-25-15-10-21(17-26(25)33-3)18-29-30-27(31)19-35-24-9-7-6-8-20(24)2/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,22,2,3,33,32,34,31,17,8,10,7,11,16,4,19,23,28,35,18,9,6,30,15,20,26,12,24,25,27,13,21,5,29,14/E:(11,12)(13,14)/rA:36nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCC/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;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1158
Area:	791.799
Solvation:	-8.67921
Coulombic:	-61.4203

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	490.548
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.32
LogP (Chemaxon):	5.42

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