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Chemical ID: 4586424

c1ccc(cc1)COc2ccc(c(c2)OCc3ccccc3)C(=O)C=Cc4cccc(c4)[N+](=O)[O-]

Chemical ID:

4586424

Name [?]:

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

SMILES [?]:

c1ccc(cc1)COc2ccc(c(c2)OCc3ccccc3)C(=O)C=Cc4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C29H23NO5/c31-28(17-14-22-12-7-13-25(18-22)30(32)33)27-16-15-26(34-20-23-8-3-1-4-9-23)19-29(27)35-21-24-10-5-2-6-11-24/h1-19H,20-21H2

InChi Info:

AuxInfo=1/0/N:1,20,2,6,19,21,29,3,5,18,22,28,30,26,10,11,25,32,14,7,16,27,4,17,31,9,12,23,13,33,24,34,35,8,15/E:(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:30.5/rA:35nCCCCCCCOCCCCCCOCCCCCCCCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s12;d23;s23;w25;s26;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃NO₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.43381
Area:	729.114
Solvation:	-10.794
Coulombic:	-38.6053

Bond Count [?]

All:	38
Single:	23
Double:	15
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	465.497
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.87
LogP (Chemaxon):	7.01

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