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Chemical ID: 4108255

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC=C)c3ccc(cc3)Br

Chemical ID:

4108255

Name [?]:

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

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC=C)c3ccc(cc3)Br

InChi [?]:

InChI=1/C27H31BrN2O4/c1-5-16-34-22-13-10-20(17-18(22)4)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-14-29(6-2)7-3/h5,8-13,17,24,32H,1,6-7,14-16H2,2-4H3

InChi Info:

AuxInfo=1/0/N:27,1,5,23,26,2,4,29,33,18,30,32,19,6,7,25,22,21,28,17,31,20,10,9,15,11,12,34,3,8,16,14,13,24/E:(2,3)(6,7)(8,9)(11,12)/rA:34cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;d26;s9;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁BrN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1405
Area:	741.693
Solvation:	-5.4018
Coulombic:	-57.8282

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	527.45
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.45
LogP (Chemaxon):	2.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value