Chemical ID: 4895774

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)Cc4cccnc4)O
Chemical ID:
4895774
Name [?]:
3-hydroxy-4-(4-propoxybenzoyl)-5-(3-pyridyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)Cc4cccnc4)O
InChi [?]:
InChI=1/C25H23N3O4/c1-2-13-32-20-9-7-18(8-10-20)23(29)21-22(19-6-4-12-27-15-19)28(25(31)24(21)30)16-17-5-3-11-26-14-17/h3-12,14-15,22,30H,2,13,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,28,21,27,20,7,9,6,10,29,22,3,31,24,25,26,8,19,5,13,18,11,14,15,30,23,17,12,32,16,4/E:(7,8)(9,10)/rA:32cCCCOCCCCCCCOCCCONCCCCCNCCCCCCNCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s28;d29;d26s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23N3O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.3156
Area:666.495
Solvation:-6.34675
Coulombic:-59.0007
Bond Count [?]
All:35
Single:23
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:429.468
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.1
LogP (Chemaxon):1.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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