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Chemical ID: 7021161

CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)COc3ccccc3C

Chemical ID:

7021161

Name [?]:

[2-ethoxy-4-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)COc3ccccc3C

InChi [?]:

InChI=1/C28H30N2O8/c1-6-36-23-13-19(16-29-30-26(31)17-37-21-10-8-7-9-18(21)2)11-12-22(23)38-28(32)20-14-24(33-3)27(35-5)25(15-20)34-4/h7-16H,6,17H2,1-5H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,38,20,24,22,2,35,34,36,33,7,8,5,18,14,25,30,37,6,13,32,9,4,17,15,28,16,11,26,27,29,12,19,23,21,3,31,10/E:(3,4)(14,15)(24,25)(33,34)/rA:38nCCOCCCCCCOCOCCCCCCOCOCOCCNNCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s6;w25;s26;s27;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₈
All Atoms:	68
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49666
Area:	816.501
Solvation:	-11.9159
Coulombic:	-73.5245

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	522.547
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.82
LogP (Chemaxon):	4.04

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