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Chemical ID: 7035694

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)F

Chemical ID:

7035694

Name [?]:

5-(4-butoxy-3-ethoxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C29H35FN2O6/c1-3-5-16-38-23-11-8-21(19-24(23)37-4-2)26-25(27(33)20-6-9-22(30)10-7-20)28(34)29(35)32(26)13-12-31-14-17-36-18-15-31/h6-11,19,26,34H,3-5,12-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,2,13,3,33,37,8,34,36,7,22,21,24,28,4,25,27,10,32,9,35,6,11,16,15,30,17,18,38,23,20,31,29,19,26,12,5/E:(6,7)(9,10)(14,15)(17,18)/rA:38cCCCCOCCCCCCOCCCCCCONCCNCCOCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s25;s26;s23s27;s17;s16;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₅FN₂O₆
All Atoms:	73
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0437
Area:	799.467
Solvation:	-9.943
Coulombic:	-73.5655

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	526.596
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.15
LogP (Chemaxon):	1.46

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