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Chemical ID: 5187233

COc1cc(cc(c1OC)OC)C=CC(=O)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

5187233

Name [?]:

1-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one

SMILES [?]:

COc1cc(cc(c1OC)OC)C=CC(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H17NO6/c1-23-16-10-12(11-17(24-2)18(16)25-3)4-9-15(20)13-5-7-14(8-6-13)19(21)22/h4-11H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,13,18,22,19,21,14,4,6,5,17,20,15,3,7,8,23,16,24,25,2,11,9/E:(1,2)(5,6)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:19.5/rA:25nCOCCCCCCOCOCCCCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇NO₆
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	0.920777
Area:	539.387
Solvation:	-12.5639
Coulombic:	-41.432

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	343.331
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.96
LogP (Chemaxon):	3.21

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