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Chemical ID: 7035599

CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F

Chemical ID:

7035599

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C27H26FNO6/c1-3-13-35-21-12-9-18(15-22(21)33-4-2)24-23(25(30)17-7-10-19(28)11-8-17)26(31)27(32)29(24)16-20-6-5-14-34-20/h5-12,14-15,24,31H,3-4,13,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,12,23,22,30,34,7,31,33,6,3,24,9,20,29,8,32,21,5,10,15,14,27,16,17,35,19,28,26,18,11,25,4/E:(7,8)(10,11)/rA:35cCCCOCCCCCCOCCCCCCONCCCCCOOCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;d15;s16;d17;s14s17;s19;s20;d21;s22;d23;s21s24;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆FNO₆
All Atoms:	61
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	8.29757
Area:	722.253
Solvation:	-9.75877
Coulombic:	-66.5631

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.497
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.53
LogP (Chemaxon):	3.74

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value