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Chemical ID: 7015036

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(C)C)O

Chemical ID:

7015036

Name [?]:

5-(3-bromophenyl)-4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(C)C)O

InChi [?]:

InChI=1/C26H31BrN2O4/c1-4-5-15-33-21-12-7-10-19(17-21)24(30)22-23(18-9-6-11-20(27)16-18)29(26(32)25(22)31)14-8-13-28(2)3/h6-7,9-12,16-17,23,31H,4-5,8,13-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,32,2,3,22,8,28,21,9,23,7,29,27,4,25,11,20,10,24,6,14,19,12,15,16,26,30,18,13,33,17,5/E:(2,3)/rA:33cCCCCOCCCCCCCOCCCONCCCCCCCBrCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s18;s27;s28;s29;s30;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁BrN₂O₄
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2186
Area:	750.405
Solvation:	-5.54156
Coulombic:	-56.4219

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.439
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.47
LogP (Chemaxon):	1.1

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

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Chemical Mix	Source	External ID	Descriptor	Value