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Chemical ID: 7035699

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F

Chemical ID:

7035699

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C29H29FN2O5/c1-3-5-15-37-23-13-10-21(16-24(23)36-4-2)26-25(27(33)20-8-11-22(30)12-9-20)28(34)29(35)32(26)18-19-7-6-14-31-17-19/h6-14,16-17,26,34H,3-5,15,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,2,13,3,24,23,32,36,8,33,35,7,25,4,10,27,21,22,31,9,34,6,11,16,15,29,17,18,37,26,20,30,28,19,12,5/E:(8,9)(11,12)/rA:37cCCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;d23;s24;d25;d22s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉FN₂O₅
All Atoms:	66
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0944
Area:	758.958
Solvation:	-8.8796
Coulombic:	-65.5278

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	504.549
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.15
LogP (Chemaxon):	3.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value