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Chemical ID: 6647117

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccc(cc2)OC)Oc3ccc4ccccc4c3

Chemical ID:

6647117

Name [?]:

[2-methoxy-4-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccc(cc2)OC)Oc3ccc4ccccc4c3

InChi [?]:

InChI=1/C29H26N2O6/c1-19(36-25-14-9-21-6-4-5-7-23(21)17-25)28(32)31-30-18-20-8-15-26(27(16-20)35-3)37-29(33)22-10-12-24(34-2)13-11-22/h4-19H,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,26,15,33,34,32,35,9,30,20,24,21,23,29,10,13,37,7,2,8,31,19,36,22,28,11,12,3,17,6,5,4,18,25,14,27,16/E:(10,11)(12,13)/rA:37cCCCONNCCCCCCCOCOCOCCCCCCOCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s2;s27;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₆N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.63
Area:	770.903
Solvation:	-8.64257
Coulombic:	-62.1151

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	498.527
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.53
LogP (Chemaxon):	5.28

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