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Chemical ID: 6645643

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccc(cc3)Br

Chemical ID:

6645643

Name [?]:

N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(4-bromophenoxy)-acetamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccc(cc3)Br

InChi [?]:

InChI=1/C23H21BrN2O4/c1-28-22-13-18(7-12-21(22)30-15-17-5-3-2-4-6-17)14-25-26-23(27)16-29-20-10-8-19(24)9-11-20/h2-14H,15-16H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,6,26,28,25,29,7,4,17,10,22,11,5,27,24,8,3,20,30,18,19,21,2,23,9/E:(3,4)(5,6)(8,9)(10,11)/rA:30nCOCCCCCCOCCCCCCCCNNCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁BrN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.8078
Area:	684.582
Solvation:	-9.30676
Coulombic:	-40.733

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.328
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.75
LogP (Chemaxon):	5.08

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value