Chemical ID: 5873954

COc1ccc(cc1OC)CCN(Cc2c3ccccc3cc4c2cccc4)C(=O)Nc5cccc(c5)F
Chemical ID:
5873954
Name [?]:
1-(9-anthrylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-urea
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2c3ccccc3cc4c2cccc4)C(=O)Nc5cccc(c5)F
InChi [?]:
InChI=1/C32H29FN2O3/c1-37-30-15-14-22(18-31(30)38-2)16-17-35(32(36)34-26-11-7-10-25(33)20-26)21-29-27-12-5-3-8-23(27)19-24-9-4-6-13-28(24)29/h3-15,18-20H,16-17,21H2,1-2H3,(H,34,36)
InChi Info:
AuxInfo=1/1/N:1,10,19,27,18,26,34,20,28,35,33,17,25,5,4,11,12,7,22,37,14,6,21,23,36,32,16,24,15,3,8,29,38,31,13,30,2,9/E:(3,4)(5,6)(8,9)(12,13)(23,24)(27,28)/rA:38nCOCCCCCCOCCCNCCCCCCCCCCCCCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;d25;s26;s23d27;s13;d29;s29;s31;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C32H29FN2O3
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:10.9588
Area:723.804
Solvation:-7.13631
Coulombic:-51.4619
Bond Count [?]
All:42
Single:28
Double:14
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:508.583
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.89
LogP (Chemaxon):7.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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