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Chemical ID: 6628365

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)C(C)Oc3cccc4c3cccc4

Chemical ID:

6628365

Name [?]:

[2-ethoxy-4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)C(C)Oc3cccc4c3cccc4

InChi [?]:

InChI=1/C29H26N2O5/c1-3-34-27-18-21(16-17-26(27)36-29(33)23-11-5-4-6-12-23)19-30-31-28(32)20(2)35-25-15-9-13-22-10-7-8-14-24(22)25/h4-20H,3H2,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,25,2,16,15,17,35,34,29,36,14,18,30,33,28,7,8,5,19,24,6,31,13,32,27,9,4,22,11,20,21,23,12,3,26,10/E:(5,6)(11,12)/rA:36cCCOCCCCCCOCOCCCCCCCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s32;d33;s34;s31d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₆N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6987
Area:	751.37
Solvation:	-7.08553
Coulombic:	-56.6103

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.527
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.04
LogP (Chemaxon):	5.88

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