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Chemical ID: 7035767

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F

Chemical ID:

7035767

Name [?]:

5-(3-ethoxy-4-isopentyloxy-phenyl)-4-(4-fluorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C29H30FNO6/c1-4-35-24-16-20(9-12-23(24)37-15-13-18(2)3)26-25(27(32)19-7-10-21(30)11-8-19)28(33)29(34)31(26)17-22-6-5-14-36-22/h5-12,14,16,18,26,33H,4,13,15,17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,14,15,2,25,24,32,36,7,33,35,8,12,26,11,5,22,13,31,6,34,23,9,4,17,16,29,18,19,37,21,30,28,20,3,27,10/E:(2,3)(7,8)(10,11)/rA:37cCCOCCCCCCOCCCCCCCCCONCCCCCOOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;d23;s24;d25;s23s26;s18;s17;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀FNO₆
All Atoms:	67
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	9.42297
Area:	764.72
Solvation:	-9.69503
Coulombic:	-67.1728

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.55
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.61
LogP (Chemaxon):	4.46

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