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Chemical ID: 4823792

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Cl

Chemical ID:

4823792

Name [?]:

4-benzoyl-5-(4-chlorophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,20,19,21,18,22,24,28,25,27,6,7,23,17,26,10,9,15,11,12,29,3,8,16,14,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:29cCCNCCCCNCCCCOOCOCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9164
Area:	637.027
Solvation:	-4.00931
Coulombic:	-50.3931

Bond Count [?]

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

Chemical Properties

Molecular Weight:	412.909
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.52
LogP (Chemaxon):	0.81

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