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Chemical ID: 4847097

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccncc3

Chemical ID:

4847097

Name [?]:

4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccncc3

InChi [?]:

InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-9-11-24-12-10-15)18(21(28)22(26)29)20(27)16-5-7-17(23)8-6-16/h5-12,19,28H,3-4,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,18,22,19,21,25,29,26,28,6,7,24,17,20,10,9,15,11,12,23,27,3,8,16,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:29cCCNCCCCNCCCCOOCOCCCCCCClCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8725
Area:	624.342
Solvation:	-4.73602
Coulombic:	-52.7412

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.897
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.27
LogP (Chemaxon):	-0.52

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