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Chemical ID: 4661371

Cc1cc(ccc1OCc2ccccc2)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)F)CCCN(C)C)O

Chemical ID:

4661371

Name [?]:

4-(4-benzyloxy-3-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCc2ccccc2)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)F)CCCN(C)C)O

InChi [?]:

InChI=1/C30H31FN2O4/c1-20-18-23(12-15-25(20)37-19-21-8-5-4-6-9-21)28(34)26-27(22-10-13-24(31)14-11-22)33(30(36)29(26)35)17-7-16-32(2)3/h4-6,8-15,18,27,35H,7,16-17,19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,35,36,13,12,14,32,11,15,25,29,5,26,28,6,33,31,3,9,2,10,24,4,27,7,18,23,16,19,20,30,34,22,17,37,21,8/E:(2,3)(5,6)(8,9)(10,11)(13,14)/rA:37cCCCCCCCOCCCCCCCCOCCCONCCCCCCCFCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s4;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s27;s22;s31;s32;s33;s34;s34;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁FN₂O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.498
Area:	778.012
Solvation:	-6.95231
Coulombic:	-60.4771

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.577
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.42
LogP (Chemaxon):	1.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value