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Chemical ID: 6629771

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl

Chemical ID:

6629771

Name [?]:

[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-ethoxy-phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl

InChi [?]:

InChI=1/C28H29ClN2O6/c1-4-16-35-23-11-7-21(8-12-23)28(33)37-25-15-6-20(17-26(25)34-5-2)18-30-31-27(32)19(3)36-24-13-9-22(29)10-14-24/h6-15,17-19H,4-5,16H2,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,22,29,2,21,16,7,9,33,35,6,10,32,36,15,3,18,23,28,17,8,34,5,31,14,19,26,11,37,24,25,27,12,20,4,30,13/E:(7,8)(9,10)(11,12)(13,14)/rA:37cCCCOCCCCCCCOOCCCCCCOCCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;s28;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉ClN₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3686
Area:	818.273
Solvation:	-8.08821
Coulombic:	-62.5116

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	524.992
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	7.09
LogP (Chemaxon):	5.95

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