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Chemical ID: 5489075

CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(c(c2)Br)OCC=C)C(=O)OC

Chemical ID:

5489075

Name [?]:

dimethyl 4-(4-allyloxy-3-bromo-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(c(c2)Br)OCC=C)C(=O)OC

InChi [?]:

InChI=1/C20H22BrNO5/c1-6-9-27-15-8-7-13(10-14(15)21)18-16(19(23)25-4)11(2)22-12(3)17(18)20(24)26-5/h6-8,10,18,22H,1,9H2,2-5H3

InChi Info:

AuxInfo=1/0/N:23,1,8,27,12,22,14,15,21,18,2,6,13,17,16,3,5,4,24,9,19,7,25,10,26,11,20/E:(2,3)(4,5)(11,12)(16,17)(19,20)(23,24)(25,26)/rA:27nCCCCCCNCCOOCCCCCCCBrOCCCCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s4;s13;d14;s15;d16;d13s17;s17;s16;s20;s21;d22;s3;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂BrNO₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5564
Area:	578.291
Solvation:	-3.90088
Coulombic:	-58.4248

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	436.296
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.81
LogP (Chemaxon):	1.57

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