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Chemical ID: 4098942

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Nc3ccc4c(c3)OCCO4

Chemical ID:

4098942

Name [?]:

3-(4-benzyloxy-3-methoxy-phenyl)-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)prop-2-enamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C25H23NO5/c1-28-23-15-18(7-10-21(23)31-17-19-5-3-2-4-6-19)8-12-25(27)26-20-9-11-22-24(16-20)30-14-13-29-22/h2-12,15-16H,13-14,17H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,6,17,23,7,24,18,30,29,4,27,10,5,11,22,8,25,3,26,19,21,20,2,31,28,9/E:(3,4)(5,6)/rA:31nCOCCCCCCOCCCCCCCCCCONCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃NO₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.81567
Area:	650.715
Solvation:	-7.45222
Coulombic:	-52.9303

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	417.454
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.16
LogP (Chemaxon):	4.28

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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