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Chemical ID: 6627558

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6627558

Name [?]:

[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-chlorobenzoate

SMILES [?]:

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C28H29ClN2O5/c1-3-5-6-20-7-14-24(15-8-20)35-19-27(32)31-30-18-21-9-16-25(26(17-21)34-4-2)36-28(33)22-10-12-23(29)13-11-22/h7-18H,3-6,19H2,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,26,2,25,3,4,6,10,19,31,35,32,34,7,9,20,23,17,12,5,18,30,33,8,21,22,13,28,36,16,15,14,29,24,11,27/E:(7,8)(10,11)(12,13)(14,15)/rA:36nCCCCCCCCCCOCCONNCCCCCCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉ClN₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1118
Area:	822.085
Solvation:	-7.44034
Coulombic:	-55.3224

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	508.993
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.91
LogP (Chemaxon):	6.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value