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Chemical ID: 6627570

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)C(C)Oc3ccc4ccccc4c3

Chemical ID:

6627570

Name [?]:

[2-ethoxy-4-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)C(C)Oc3ccc4ccccc4c3

InChi [?]:

InChI=1/C29H25ClN2O5/c1-3-35-27-16-20(8-15-26(27)37-29(34)22-9-12-24(30)13-10-22)18-31-32-28(33)19(2)36-25-14-11-21-6-4-5-7-23(21)17-25/h4-19H,3H2,1-2H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,26,2,33,34,32,35,7,14,18,30,15,17,29,8,5,37,20,25,6,31,13,36,16,28,9,4,23,11,19,21,22,24,12,3,27,10/E:(9,10)(12,13)/rA:37cCCOCCCCCCOCOCCCCCCClCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s25;s27;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₅ClN₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7272
Area:	793.085
Solvation:	-7.0999
Coulombic:	-56.4229

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	516.972
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.66
LogP (Chemaxon):	6.39

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

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Chemical Mix	Source	External ID	Descriptor	Value