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Chemical ID: 6628364

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(c(c2)OC)OC)Oc3cccc4c3cccc4

Chemical ID:

6628364

Name [?]:

[4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(c(c2)OC)OC)Oc3cccc4c3cccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,26,24,36,35,30,37,31,34,29,9,13,18,10,12,19,22,7,2,8,32,17,11,33,28,20,21,3,15,6,5,4,16,25,23,27,14/E:(11,12)(14,15)/rA:37cCCCONNCCCCCCCOCOCCCCCCOCOCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s2;s27;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.65188
Area:	766.272
Solvation:	-9.50493
Coulombic:	-61.0408

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