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Chemical ID: 6649959

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

Chemical ID:

6649959

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C27H28N2O5/c1-3-4-17-32-23-13-15-24(16-14-23)33-19-26(30)29-28-18-21-7-11-25(12-8-21)34-27(31)22-9-5-20(2)6-10-22/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,34,2,3,30,32,20,24,29,33,21,23,7,11,8,10,4,18,13,31,19,28,6,9,22,14,26,17,16,15,27,5,12,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.903
Area:	768.06
Solvation:	-7.29852
Coulombic:	-54.2455

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	460.522
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.88
LogP (Chemaxon):	5.67

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