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Chemical ID: 5233516

c1ccc(cc1)COc2ccc(cc2)C=CC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5233516

Name [?]:

3-(4-benzyloxyphenyl)-1-(3-nitrophenyl)-prop-2-en-1-one

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)C=CC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17NO4/c24-22(19-7-4-8-20(15-19)23(25)26)14-11-17-9-12-21(13-10-17)27-16-18-5-2-1-3-6-18/h1-15H,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,21,3,5,20,22,11,13,15,10,14,16,24,7,12,4,19,23,9,17,25,18,26,27,8/E:(2,3)(5,6)(9,10)(12,13)(25,26)/CRV:23.5/rA:27nCCCCCCCOCCCCCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇NO₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.17706
Area:	592.671
Solvation:	-9.63972
Coulombic:	-29.6903

Bond Count [?]

All:	29
Single:	17
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	359.375
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.24
LogP (Chemaxon):	5.49

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

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Chemical Mix	Source	External ID	Descriptor	Value