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Chemical ID: 6626239

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)C=Cc3ccccc3

Chemical ID:

6626239

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3-phenylprop-2-enoate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C29H30N2O6/c1-3-4-18-35-24-12-14-25(15-13-24)36-21-28(32)31-30-20-23-10-16-26(27(19-23)34-2)37-29(33)17-11-22-8-6-5-7-9-22/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,26,2,3,35,34,36,33,37,20,31,7,11,8,10,21,30,4,24,18,13,32,19,6,9,22,23,14,28,17,16,15,29,25,5,12,27/E:(6,7)(8,9)(12,13)(14,15)/rA:37nCCCCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;d28;s28;w30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.99245
Area:	782.986
Solvation:	-9.58221
Coulombic:	-59.8296

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	15
Chiral:	2
Rigid Segments:	11

Chemical Properties

Molecular Weight:	502.558
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.36
LogP (Chemaxon):	5.54

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

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Chemical Mix	Source	External ID	Descriptor	Value