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Chemical ID: 7470867

Chemical ID:

7470867

Name [?]:

(4-formyl-2-methoxy-phenyl) 2-(4-bromo-2,6-dimethyl-phenoxy)acetate

SMILES [?]:

Cc1cc(cc(c1OCC(=O)Oc2ccc(cc2OC)C=O)C)Br

InChi [?]:

InChI=1/C18H17BrO5/c1-11-6-14(19)7-12(2)18(11)23-10-17(21)24-15-5-4-13(9-20)8-16(15)22-3/h4-9H,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,20,15,14,3,5,17,21,9,2,6,16,4,13,18,10,7,24,22,11,19,8,12/E:(1,2)(6,7)(11,12)/rA:24nCCCCCCCOCCOOCCCCCCOCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;d21;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇BrO₅
All Atoms:	41
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	7.85158
Area:	562.552
Solvation:	-6.21223
Coulombic:	-40.73

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	393.229
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.66
LogP (Chemaxon):	4.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value