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Chemical ID: 6646784

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc4c3cccc4

Chemical ID:

6646784

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc4c3cccc4

InChi [?]:

InChI=1/C30H28N2O5/c1-2-3-19-35-24-15-17-25(18-16-24)36-21-29(33)32-31-20-22-11-13-26(14-12-22)37-30(34)28-10-6-8-23-7-4-5-9-27(23)28/h4-18,20H,2-3,19,21H2,1H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,2,3,36,35,30,37,31,34,29,20,24,21,23,7,11,8,10,4,18,13,19,32,6,9,22,33,28,14,26,17,16,15,27,5,12,25/E:(11,12)(13,14)(15,16)(17,18)/rA:37nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCCCC/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;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₈N₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5127
Area:	796.29
Solvation:	-7.39459
Coulombic:	-55.3613

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.554
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.71
LogP (Chemaxon):	6.2

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