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Chemical ID: 6650412

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)Br

Chemical ID:

6650412

Name [?]:

[4-[[2-(4-bromophenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate

SMILES [?]:

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)Br

InChi [?]:

InChI=1/C24H19BrN2O4/c25-20-9-13-21(14-10-20)30-17-23(28)27-26-16-19-6-11-22(12-7-19)31-24(29)15-8-18-4-2-1-3-5-18/h1-16H,17H2,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,16,7,27,29,13,17,26,30,8,18,23,4,15,28,25,12,21,9,31,19,20,22,10,24,11/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)/rA:31nCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1698
Area:	667.527
Solvation:	-6.51838
Coulombic:	-46.458

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.323
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.25
LogP (Chemaxon):	5.63

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