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Chemical ID: 6646622

CCCCOc1ccc(cc1)C(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)C)Br

Chemical ID:

6646622

Name [?]:

[4-bromo-2-[(4-butoxybenzoyl)aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)C)Br

InChi [?]:

InChI=1/C26H25BrN2O4/c1-3-4-15-32-23-12-9-19(10-13-23)25(30)29-28-17-21-16-22(27)11-14-24(21)33-26(31)20-7-5-18(2)6-8-20/h5-14,16-17H,3-4,15H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,32,2,3,28,30,27,31,8,10,20,7,11,21,4,18,16,29,9,26,17,19,6,22,12,24,33,15,14,13,25,5,23/E:(5,6)(7,8)(9,10)(12,13)/rA:33nCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅BrN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6961
Area:	720.943
Solvation:	-4.32751
Coulombic:	-49.4762

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	509.392
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	8.0
LogP (Chemaxon):	6.69

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