Chemical ID: 5139774

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccccc3Cl
Chemical ID:
5139774
Name [?]:
4-benzoyl-5-(2-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C21H20ClNO4/c1-27-13-7-12-23-18(15-10-5-6-11-16(15)22)17(20(25)21(23)26)19(24)14-8-3-2-4-9-14/h2-6,8-11,18,25H,7,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,23,24,4,16,20,22,25,5,3,15,21,26,8,7,13,9,10,27,6,14,12,11,2/E:(3,4)(8,9)/rA:27cCOCCCNCCCCOOCOCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s7;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20ClNO4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.35587
Area:571.61
Solvation:-4.93437
Coulombic:-52.8795
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:385.841
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.99
LogP (Chemaxon):2.63

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Descriptor Annotations

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