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Chemical ID: 6313846

COc1ccccc1C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)Br

Chemical ID:

6313846

Name [?]:

4-(4-bromobenzoyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-(2-methoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

COc1ccccc1C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C22H22BrNO6/c1-29-17-5-3-2-4-16(17)19-18(20(26)14-6-8-15(23)9-7-14)21(27)22(28)24(19)10-12-30-13-11-25/h2-9,19,25,27H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,4,25,29,26,28,15,19,16,18,24,27,8,3,10,9,22,11,12,30,14,20,23,21,13,2,17/E:(6,7)(8,9)/rA:30cCOCCCCCCCCCCONCCOCCOOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s11;s10;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂BrNO₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.1314
Area:	610.196
Solvation:	-7.1235
Coulombic:	-75.4265

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.317
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.01
LogP (Chemaxon):	2.16

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