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Chemical ID: 6650048

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3)Br

Chemical ID:

6650048

Name [?]:

[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3)Br

InChi [?]:

InChI=1/C24H21BrN2O4/c1-16-3-7-19(8-4-16)24(29)31-22-11-5-18(6-12-22)15-26-27-23(28)17(2)30-21-13-9-20(25)10-14-21/h3-15,17H,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,3,7,13,15,4,6,27,29,12,16,26,30,17,2,22,14,5,28,25,11,20,8,31,18,19,21,9,24,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCOOCCCCCCCNNCOCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5722
Area:	689.244
Solvation:	-5.65887
Coulombic:	-47.9817

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.339
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.94
LogP (Chemaxon):	6.04

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