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Chemical ID: 7035766

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F

Chemical ID:

7035766

Name [?]:

5-(3-ethoxy-4-isopentyloxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C30H31FN2O5/c1-4-37-25-16-22(9-12-24(25)38-15-13-19(2)3)27-26(28(34)21-7-10-23(31)11-8-21)29(35)30(36)33(27)18-20-6-5-14-32-17-20/h5-12,14,16-17,19,27,35H,4,13,15,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,14,15,2,25,24,33,37,7,34,36,8,12,26,11,5,28,22,13,23,32,6,35,9,4,17,16,30,18,19,38,27,21,31,29,20,3,10/E:(2,3)(7,8)(10,11)/rA:38cCCOCCCCCCOCCCCCCCCCONCCCCCNCOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁FN₂O₅
All Atoms:	69
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6494
Area:	779.746
Solvation:	-8.84421
Coulombic:	-65.8081

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	518.576
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.66
LogP (Chemaxon):	3.6

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value