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Chemical ID: 6486237

c1cc(ccc1C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc4c(c3)OCO4)[N+](=O)[O-]

Chemical ID:

6486237

Name [?]:

[4-(3-benzo[1,3]dioxol-5-ylprop-2-enoyl)phenyl] 4-nitrobenzoate

SMILES [?]:

c1cc(ccc1C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc4c(c3)OCO4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H15NO7/c25-20(11-1-15-2-12-21-22(13-15)30-14-29-21)16-5-9-19(10-6-16)31-23(26)17-3-7-18(8-4-17)24(27)28/h1-13H,14H2

InChi Info:

AuxInfo=1/0/N:19,21,1,5,12,14,2,4,11,15,18,22,25,27,20,13,6,3,10,16,23,24,7,29,17,8,30,31,28,26,9/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:24.5/rA:31nCCCCCCCOOCCCCCCCOCCCCCCCCOCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s3;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅NO₇
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.58001
Area:	640.285
Solvation:	-10.4271
Coulombic:	-56.5605

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	417.368
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.88
LogP (Chemaxon):	4.88

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