ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5657762

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)OCC=C)[O-]

Chemical ID:

5657762

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)OCC=C)[O-]

InChi [?]:

InChI=1/C27H24N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h3-13,15-16,24,30H,1,14,17H2,2H3

InChi Info:

AuxInfo=1/1/N:33,1,32,26,20,19,25,27,5,7,4,8,21,31,29,23,17,18,6,24,3,28,10,11,9,15,13,22,12,34,16,14,2,30/E:(9,10)(11,12)/rA:34cCOCCCCCCCCCNCOCOCCCCCN+CCCCCCCOCCCO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;d19;s20;d21;d18s22;s11;s24;d25;s26;d27;d24s28;s28;s30;s31;d32;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.8164
Area:	624.933
Solvation:	-59.4397
Coulombic:	-41.4099

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	456.49
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.46
LogP (Chemaxon):	2.1

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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