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Chemical ID: 6621288

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

Chemical ID:

6621288

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-chlorobenzoate

SMILES [?]:

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

InChi [?]:

InChI=1/C27H27ClN2O6/c1-3-4-15-34-22-10-12-23(13-11-22)35-18-26(31)30-29-17-19-5-14-24(25(16-19)33-2)36-27(32)20-6-8-21(28)9-7-20/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,26,2,3,20,31,35,32,34,7,11,8,10,21,4,24,18,13,19,30,33,6,9,22,23,14,28,36,17,16,15,29,25,5,12,27/E:(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCCl/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;s22;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5531
Area:	810.75
Solvation:	-8.71569
Coulombic:	-61.3531

Bond Count [?]

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

Chemical Properties

Molecular Weight:	510.966
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.71
LogP (Chemaxon):	5.47

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