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Chemical ID: 7035723

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F

Chemical ID:

7035723

Name [?]:

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

SMILES [?]:

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C29H37FN2O5/c1-5-7-8-18-37-23-15-12-21(19-24(23)36-6-2)26-25(27(33)20-10-13-22(30)14-11-20)28(34)29(35)32(26)17-9-16-31(3)4/h10-15,19,26,34H,5-9,16-18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,15,26,27,2,14,3,4,23,32,36,9,33,35,8,24,22,5,11,31,10,34,7,12,17,16,29,18,19,37,25,21,30,28,20,13,6/E:(3,4)(10,11)(13,14)/rA:37cCCCCCOCCCCCCOCCCCCCONCCCNCCOCOCCCCCCF/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;s25;s18;s17;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇FN₂O₅
All Atoms:	74
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7581
Area:	815.718
Solvation:	-8.63482
Coulombic:	-65.9795

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	512.613
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.47
LogP (Chemaxon):	0.93

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