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Chemical ID: 7035692

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F

Chemical ID:

7035692

Name [?]:

5-(4-butoxy-3-ethoxy-phenyl)-1-(2-dimethylaminoethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C27H33FN2O5/c1-5-7-16-35-21-13-10-19(17-22(21)34-6-2)24-23(25(31)18-8-11-20(28)12-9-18)26(32)27(33)30(24)15-14-29(3)4/h8-13,17,24,32H,5-7,14-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,14,24,25,2,13,3,30,34,8,31,33,7,22,21,4,10,29,9,32,6,11,16,15,27,17,18,35,23,20,28,26,19,12,5/E:(3,4)(8,9)(11,12)/rA:35cCCCCOCCCCCCOCCCCCCONCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s23;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃FN₂O₅
All Atoms:	68
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.263
Area:	754.236
Solvation:	-8.59294
Coulombic:	-65.7218

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	484.56
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.55
LogP (Chemaxon):	0.83

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