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Chemical ID: 4129578

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4

Chemical ID:

4129578

Name [?]:

[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C31H28N2O6/c1-2-36-26-14-10-25(11-15-26)31(35)39-29-12-8-23(9-13-29)20-32-33-30(34)22-38-28-18-16-27(17-19-28)37-21-24-6-4-3-5-7-24/h3-20H,2,21-22H2,1H3,(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,2,37,36,38,35,39,15,17,6,8,14,18,5,9,28,30,27,31,19,33,24,16,34,7,4,29,26,13,22,10,20,21,23,11,3,32,25,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:39nCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₈N₂O₆
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9832
Area:	845.032
Solvation:	-9.14264
Coulombic:	-61.692

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	524.564
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	7.14
LogP (Chemaxon):	5.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value