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Chemical ID: 6628285

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccccc3

Chemical ID:

6628285

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,27,2,26,3,34,33,35,32,36,20,7,11,8,10,21,4,24,18,13,19,31,6,9,22,23,14,29,17,16,15,30,25,5,12,28/E:(7,8)(9,10)(12,13)(14,15)/rA:36nCCCCOCCCCCCOCCONNCCCCCCCOCCOCOCCCCCC/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;s26;s22;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.508
Area:	802.616
Solvation:	-8.55741
Coulombic:	-61.7552

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	15
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	490.548
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.51
LogP (Chemaxon):	5.29

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