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Chemical ID: 7035728

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)F

Chemical ID:

7035728

Name [?]:

1-(2-diethylaminoethyl)-5-(3-ethoxy-4-pentoxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C30H39FN2O5/c1-5-9-10-19-38-24-16-13-22(20-25(24)37-8-4)27-26(28(34)21-11-14-23(31)15-12-21)29(35)30(36)33(27)18-17-32(6-2)7-3/h11-16,20,27,35H,5-10,17-19H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,26,28,15,2,25,27,14,3,4,33,37,9,34,36,8,23,22,5,11,32,10,35,7,12,17,16,30,18,19,38,24,21,31,29,20,13,6/E:(2,3)(6,7)(11,12)(14,15)/rA:38cCCCCCOCCCCCCOCCCCCCONCCNCCCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s25;s24;s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₉FN₂O₅
All Atoms:	77
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2854
Area:	830.516
Solvation:	-8.47746
Coulombic:	-66.4842

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	526.64
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.96
LogP (Chemaxon):	1.86

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