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Chemical ID: 7035441

CCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F

Chemical ID:

7035441

Name [?]:

1-(2-dimethylaminoethyl)-5-(3-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C23H25FN2O4/c1-4-30-18-7-5-6-16(14-18)20-19(21(27)15-8-10-17(24)11-9-15)22(28)23(29)26(20)13-12-25(2)3/h5-11,14,20,28H,4,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,20,2,6,7,5,25,29,26,28,17,16,9,24,8,27,4,11,10,22,12,13,30,18,15,23,21,14,3/E:(2,3)(8,9)(10,11)/rA:30cCCOCCCCCCCCCCONCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅FN₂O₄
All Atoms:	55
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.83673
Area:	643.716
Solvation:	-6.25616
Coulombic:	-58.9769

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	412.454
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.55
LogP (Chemaxon):	-0.1

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

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Chemical Mix	Source	External ID	Descriptor	Value