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Chemical ID: 4129691

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3cccc(c3)Br

Chemical ID:

4129691

Name [?]:

[4-[(3-bromobenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C24H21BrN2O5/c1-3-31-20-10-8-17(9-11-20)24(29)32-21-12-7-16(13-22(21)30-2)15-26-27-23(28)18-5-4-6-19(25)14-18/h4-15H,3H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,20,2,28,27,29,15,6,8,5,9,14,17,31,21,16,7,26,30,4,13,18,24,10,32,22,23,25,11,19,3,12/E:(8,9)(10,11)/rA:32nCCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;w21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.1298
Area:	696.521
Solvation:	-6.28325
Coulombic:	-55.0666

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.338
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.28
LogP (Chemaxon):	5.1

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

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Chemical Mix	Source	External ID	Descriptor	Value