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Chemical ID: 6629018

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl

Chemical ID:

6629018

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl

InChi [?]:

InChI=1/C27H27ClN2O6/c1-4-15-34-22-10-6-20(7-11-22)27(32)36-24-14-5-19(16-25(24)33-3)17-29-30-26(31)18(2)35-23-12-8-21(28)9-13-23/h5-14,16-18H,4,15H2,1-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,28,21,2,16,7,9,32,34,6,10,31,35,15,3,18,22,27,17,8,33,5,30,14,19,25,11,36,23,24,26,12,20,4,29,13/E:(6,7)(8,9)(10,11)(12,13)/rA:36cCCCOCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.454
Area:	786.867
Solvation:	-8.21772
Coulombic:	-62.2401

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	510.966
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.67
LogP (Chemaxon):	5.61

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value