Chemical ID: 7034200

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)Cc4cccnc4)O
Chemical ID:
7034200
Name [?]:
3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-propoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)Cc4cccnc4)O
InChi [?]:
InChI=1/C31H34N2O5/c1-4-16-37-25-12-10-23(11-13-25)29(34)27-28(24-8-5-9-26(18-24)38-17-14-21(2)3)33(31(36)30(27)35)20-22-7-6-15-32-19-22/h5-13,15,18-19,21,28,35H,4,14,16-17,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,30,2,21,34,33,20,22,7,9,6,10,27,35,3,26,24,37,31,28,32,8,19,5,23,13,18,11,14,15,36,17,12,38,16,4,25/E:(2,3)(10,11)(12,13)/rA:38cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCNCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s27;s28;s28;s17;s31;s32;d33;s34;d35;d32s36;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34N2O5
All Atoms:72
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:13.3267
Area:804.912
Solvation:-6.79611
Coulombic:-64.0002
Bond Count [?]
All:41
Single:29
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:514.612
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.13
LogP (Chemaxon):4.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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