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Chemical ID: 4862043

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

Chemical ID:

4862043

Name [?]:

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

SMILES [?]:

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

InChi [?]:

InChI=1/C23H25N3O4/c1-4-15-30-18-7-5-17(6-8-18)21(27)19-20(16-9-11-24-12-10-16)26(14-13-25(2)3)23(29)22(19)28/h4-12,20,28H,1,13-15H2,2-3H3

InChi Info:

AuxInfo=1/0/N:24,1,3,23,16,20,17,19,26,30,27,29,4,5,22,25,15,18,8,7,13,9,10,28,2,6,14,12,11,21/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:30cCNCCCNCCCCOOCOCCCCCCOCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0358
Area:	641.813
Solvation:	-6.00951
Coulombic:	-60.5131

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	407.462
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.33
LogP (Chemaxon):	-1.15

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