Chemical ID: 4404980

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)Cl
Chemical ID:
4404980
Name [?]:
5-(3-chlorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)Cl
InChi [?]:
InChI=1/C22H22ClNO5/c1-28-12-4-11-24-19(15-5-3-6-16(23)13-15)18(21(26)22(24)27)20(25)14-7-9-17(29-2)10-8-14/h3,5-10,13,19,26H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,25,4,24,26,16,20,17,19,5,3,28,15,23,27,18,8,7,13,9,10,29,6,14,12,11,2,21/E:(7,8)(9,10)/rA:29cCOCCCNCCCCOOCOCCCCCCOCCCCCCCCl/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22ClNO5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.3263
Area:640.422
Solvation:-6.68426
Coulombic:-58.4596
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:415.867
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.9
LogP (Chemaxon):2.38

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Descriptor Annotations

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