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Chemical ID: 4885344

Cc1ccc(cc1C)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br

Chemical ID:

4885344

Name [?]:

[4-bromo-2-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-(2-furyl)prop-2-enoate

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br

InChi [?]:

InChI=1/C24H21BrN2O5/c1-16-5-7-21(12-17(16)2)31-15-23(28)27-26-14-18-13-19(25)6-9-22(18)32-24(29)10-8-20-4-3-11-30-20/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,8,29,28,3,19,4,26,20,25,30,6,17,15,10,2,7,16,18,27,5,21,11,23,32,14,13,12,24,31,9,22/rA:32nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;w25;s26;d27;s28;d29;s27s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.58698
Area:	684.521
Solvation:	-7.52604
Coulombic:	-50.0437

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.338
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.82
LogP (Chemaxon):	5.51

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