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Chemical ID: 4558029

COc1ccc(cc1OC)C=CC(=O)NCC2(CCOCC2)c3ccc(c(c3)OC)OC

Chemical ID:

4558029

Name [?]:

3-(3,4-dimethoxyphenyl)-N-[[4-(3,4-dimethoxyphenyl)tetrahydropyran-4-yl]methyl]prop-2-enamide

SMILES [?]:

COc1ccc(cc1OC)C=CC(=O)NCC2(CCOCC2)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C25H31NO6/c1-28-20-8-5-18(15-22(20)30-3)6-10-24(27)26-17-25(11-13-32-14-12-25)19-7-9-21(29-2)23(16-19)31-4/h5-10,15-16H,11-14,17H2,1-4H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,32,10,30,5,11,24,4,25,12,18,22,19,21,7,28,16,6,23,3,26,8,27,13,17,15,14,2,31,9,29,20/E:(11,12)(13,14)/rA:32nCOCCCCCCOCCCCONCCCCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;s16;s17;s18;s19;s20;s17s21;s17;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁NO₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.1018
Area:	678.136
Solvation:	-10.8516
Coulombic:	-57.22

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	10
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	441.517
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.65
LogP (Chemaxon):	2.5

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

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

Chemical Mix	Source	External ID	Descriptor	Value