Chemical ID: 4402950

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Br
Chemical ID:
4402950
Name [?]:
5-(4-bromophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H22BrNO5/c1-28-13-3-12-24-19(14-4-8-16(23)9-5-14)18(21(26)22(24)27)20(25)15-6-10-17(29-2)11-7-15/h4-11,19,26H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,4,24,28,16,20,25,27,17,19,5,3,23,15,26,18,8,7,13,9,10,29,6,14,12,11,2,21/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCOCCCNCCCCOOCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22BrNO5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.20674
Area:636.417
Solvation:-6.70369
Coulombic:-58.161
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:460.318
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.08
LogP (Chemaxon):2.65

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Descriptor Annotations

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