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Chemical ID: 4901389

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCN(C)C)O

Chemical ID:

4901389

Name [?]:

5-(4-bromophenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-isobutoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCN(C)C)O

InChi [?]:

InChI=1/C25H29BrN2O4/c1-16(2)15-32-20-11-7-18(8-12-20)23(29)21-22(17-5-9-19(26)10-6-17)28(14-13-27(3)4)25(31)24(21)30/h5-12,16,22,30H,13-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,30,31,21,25,8,10,22,24,7,11,28,27,4,2,20,9,23,6,14,19,12,15,16,26,29,18,13,32,17,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCOCCCCCCCOCCCONCCCCCCCBrCCNCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.7792
Area:	715.442
Solvation:	-5.10686
Coulombic:	-56.9117

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:	4.84
LogP (Chemaxon):	1.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value