Chemical ID: 4126421

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O
Chemical ID:
4126421
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O
InChi [?]:
InChI=1/C30H30N2O6/c1-36-23-12-10-21(11-13-23)28(33)26-27(22-6-5-9-25(20-22)38-24-7-3-2-4-8-24)32(30(35)29(26)34)15-14-31-16-18-37-19-17-31/h2-13,20,27,34H,14-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,19,18,25,29,20,5,7,4,8,31,30,33,37,34,36,22,6,17,3,24,21,11,16,9,12,13,32,15,10,38,14,2,35,23/E:(3,4)(7,8)(10,11)(12,13)(16,17)(18,19)/rA:38cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s26;d27;d24s28;s15;s30;s31;s32;s33;s34;s35;s32s36;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H30N2O6
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:11.6506
Area:773.012
Solvation:-7.6747
Coulombic:-71.9779
Bond Count [?]
All:42
Single:30
Double:12
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:514.569
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.05
LogP (Chemaxon):1.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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