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Chemical ID: 6627567

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccc4c(c3)OCO4

Chemical ID:

6627567

Name [?]:

[4-(benzo[1,3]dioxol-5-ylcarbonylaminoiminomethyl)-2-ethoxy-phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C24H19ClN2O6/c1-2-30-21-11-15(3-9-20(21)33-24(29)16-4-7-18(25)8-5-16)13-26-27-23(28)17-6-10-19-22(12-17)32-14-31-19/h3-13H,2,14H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,7,14,18,26,15,17,8,27,5,30,20,32,6,13,25,16,28,9,4,29,23,11,19,21,22,24,12,3,33,31,10/E:(4,5)(7,8)/rA:33nCCOCCCCCCOCOCCCCCCClCNNCOCCCCCCOCO/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;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClN₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9397
Area:	703.26
Solvation:	-6.64179
Coulombic:	-63.5057

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.87
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.94
LogP (Chemaxon):	4.76

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