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Chemical ID: 5701079

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)OCC=C)[O-]

Chemical ID:

5701079

Name [?]:

[2-(3-allyloxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)OCC=C)[O-]

InChi [?]:

InChI=1/C27H24N2O4/c1-3-14-33-22-8-4-7-21(15-22)24-23(25(30)20-11-9-18(2)10-12-20)26(31)27(32)29(24)17-19-6-5-13-28-16-19/h3-13,15-16,24,30H,1,14,17H2,2H3

InChi Info:

AuxInfo=1/1/N:32,1,31,25,19,18,24,26,3,7,4,6,20,30,28,22,16,2,17,5,23,27,9,10,8,14,12,21,11,33,15,13,29/E:(9,10)(11,12)/rA:33cCCCCCCCCCCNCOCOCCCCCN+CCCCCCCOCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.3573
Area:	612.961
Solvation:	-58.6813
Coulombic:	-34.0056

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.491
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.98
LogP (Chemaxon):	2.84

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