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Chemical ID: 4126668

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3ccc(cc3)Br

Chemical ID:

4126668

Name [?]:

5-(4-bromophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3ccc(cc3)Br

InChi [?]:

InChI=1/C25H29BrN2O4/c1-5-27(6-2)13-14-28-22(17-7-9-18(26)10-8-17)21(24(30)25(28)31)23(29)20-12-11-19(32-4)15-16(20)3/h7-12,15,22,30H,5-6,13-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,23,25,2,4,27,31,28,30,19,18,6,7,21,22,26,29,20,17,10,9,15,11,12,32,3,8,16,14,13,24/E:(1,2)(5,6)(7,8)(9,10)/rA:32cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9406
Area:	656.672
Solvation:	-5.47621
Coulombic:	-55.7034

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.413
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.05
LogP (Chemaxon):	1.29

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