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Chemical ID: 7015311
Chemical ID:
7015311
Name [?]:
3-hydroxy-1-(3-methoxypropyl)-4-(3-propoxybenzoyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCOC)O
InChi [?]:
InChI=1/C25H29NO5/c1-4-14-31-20-8-5-7-19(16-20)23(27)21-22(18-11-9-17(2)10-12-18)26(13-6-15-30-3)25(29)24(21)28/h5,7-12,16,22,28H,4,6,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,30,2,7,27,8,6,21,23,20,24,26,3,28,10,22,19,9,5,13,18,11,14,15,17,12,31,16,29,4/E:(9,10)(11,12)/rA:31cCCCOCCCCCCCOCCCONCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO5 |
All Atoms: | 60 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8707 |
Area: | 696.18 |
Solvation: | -6.53384 |
Coulombic: | -58.8687 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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