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Chemical ID: 6313535

COc1ccc(cc1OC)CCN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4ccc(cc4)O

Chemical ID:

6313535

Name [?]:

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

COc1ccc(cc1OC)CCN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4ccc(cc4)O

InChi [?]:

InChI=1/C27H24FNO6/c1-34-21-12-3-16(15-22(21)35-2)13-14-29-24(17-6-10-20(30)11-7-17)23(26(32)27(29)33)25(31)18-4-8-19(28)9-5-18/h3-12,15,24,30,32H,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,5,23,27,30,34,24,26,31,33,4,11,12,7,6,29,22,25,32,3,8,15,14,20,16,17,28,13,35,21,19,18,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:35cCOCCCCCCOCCCNCCCCOOCOCCCCCCFCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s14;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄FNO₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	7.90027
Area:	692.242
Solvation:	-9.40578
Coulombic:	-76.8421

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.481
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.38
LogP (Chemaxon):	3.6

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