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Chemical ID: 4128459

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3Cl

Chemical ID:

4128459

Name [?]:

[4-[[2-(2-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,2,3,33,32,34,31,17,8,10,7,11,16,4,19,23,28,18,9,6,35,30,15,20,26,12,36,24,25,27,13,21,5,29,14/E:(10,11)(12,13)/rA:36nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.048
Area:	803.376
Solvation:	-9.03635
Coulombic:	-61.5837

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	510.966
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.71
LogP (Chemaxon):	5.47

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