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Chemical ID: 4291307

Cc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

Chemical ID:

4291307

Name [?]:

[4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate

SMILES [?]:

Cc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C23H19BrN2O4/c1-16-2-10-20(11-3-16)29-15-22(27)26-25-14-17-4-12-21(13-5-17)30-23(28)18-6-8-19(24)9-7-18/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,3,7,16,20,25,29,26,28,4,6,17,19,14,9,2,15,24,27,5,18,10,22,30,13,12,11,23,8,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7906
Area:	678.481
Solvation:	-6.1714
Coulombic:	-46.772

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.312
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.41
LogP (Chemaxon):	5.5

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