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Chemical ID: 7035749

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

Chemical ID:

7035749

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C31H41FN2O5/c1-5-9-10-20-39-25-17-14-23(21-26(25)38-8-4)28-27(29(35)22-12-15-24(32)16-13-22)30(36)31(37)34(28)19-11-18-33(6-2)7-3/h12-17,21,28,36H,5-11,18-20H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,27,29,15,2,26,28,14,3,4,23,34,38,9,35,37,8,24,22,5,11,33,10,36,7,12,17,16,31,18,19,39,25,21,32,30,20,13,6/E:(2,3)(6,7)(12,13)(15,16)/rA:39cCCCCCOCCCCCCOCCCCCCONCCCNCCCCOCOCCCCCCF/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;s26;s25;s28;s18;s17;d31;s31;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₁FN₂O₅
All Atoms:	80
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9575
Area:	862.275
Solvation:	-8.59933
Coulombic:	-66.2664

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	16
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	540.666
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.32
LogP (Chemaxon):	1.58

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