Chemical ID: 7036161

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC
Chemical ID:
7036161
Name [?]:
1-benzyl-5-(4-butoxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C31H33NO6/c1-4-6-18-38-25-17-14-23(19-26(25)37-5-2)28-27(29(33)22-12-15-24(36-3)16-13-22)30(34)31(35)32(28)20-21-10-8-7-9-11-21/h7-17,19,28,34H,4-6,18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,38,2,13,3,25,24,26,23,27,32,36,8,33,35,7,4,10,21,22,31,9,34,6,11,16,15,29,17,18,20,30,28,19,37,12,5/E:(8,9)(10,11)(12,13)(15,16)/rA:38cCCCCOCCCCCCOCCCCCCONCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;d23;s24;d25;d22s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H33NO6
All Atoms:71
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:11.2881
Area:792.908
Solvation:-8.53463
Coulombic:-66.3619
Bond Count [?]
All:41
Single:29
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:515.597
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:6.16
LogP (Chemaxon):4.79

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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