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Chemical ID: 4858961

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccnc3

Chemical ID:

4858961

Name [?]:

4-(4-allyloxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccnc3

InChi [?]:

InChI=1/C24H27N3O4/c1-4-15-31-19-10-8-17(9-11-19)22(28)20-21(18-7-5-12-25-16-18)27(24(30)23(20)29)14-6-13-26(2)3/h4-5,7-12,16,21,29H,1,6,13-15H2,2-3H3

InChi Info:

AuxInfo=1/0/N:25,1,3,24,28,5,27,17,21,18,20,29,4,6,23,31,16,26,19,9,8,14,10,11,30,2,7,15,13,12,22/E:(2,3)(8,9)(10,11)/rA:31cCNCCCCNCCCCOOCOCCCCCCOCCCCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2835
Area:	662.593
Solvation:	-6.28138
Coulombic:	-60.2407

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	421.489
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.69
LogP (Chemaxon):	-1.45

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