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Chemical ID: 6629704

CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)OCC

Chemical ID:

6629704

Name [?]:

[4-[(4-butoxybenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 4-ethoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C28H30N2O6/c1-4-6-17-35-24-12-8-21(9-13-24)27(31)30-29-19-20-7-16-25(26(18-20)33-3)36-28(32)22-10-14-23(15-11-22)34-5-2/h7-16,18-19H,4-6,17H2,1-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,24,2,35,3,18,8,10,29,33,7,11,30,32,19,4,22,16,17,9,28,31,6,20,21,12,26,15,14,13,27,23,34,5,25/E:(8,9)(10,11)(12,13)(14,15)/rA:36nCCCCOCCCCCCCONNCCCCCCCOCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.0904
Area:	785.802
Solvation:	-7.55463
Coulombic:	-62.4648

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:	6.75
LogP (Chemaxon):	5.26

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