Chemical ID: 4397742

c1ccc2c(c1)cccc2C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)OCc5ccccc5Cl
Chemical ID:
4397742
Name [?]:
1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(1-naphthylmethylene)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1ccc2c(c1)cccc2C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)OCc5ccccc5Cl
InChi [?]:
InChI=1/C28H19ClN2O4/c29-25-11-4-2-7-20(25)17-35-22-14-12-21(13-15-22)31-27(33)24(26(32)30-28(31)34)16-19-9-5-8-18-6-1-3-10-23(18)19/h1-16H,17H2,(H,30,32,34)
InChi Info:
AuxInfo=1/1/N:1,31,2,32,8,6,30,7,9,3,33,22,26,23,25,11,28,5,10,29,21,24,4,12,34,13,19,16,35,15,18,14,20,17,27/E:(12,13)(14,15)/rA:35nCCCCCCCCCCCCCONCONCOCCCCCCOCCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;w11;s12;d13;s13;s15;d16;s16;s12s18;d19;s18;s21;d22;s23;d24;d21s25;s24;s27;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H19ClN2O4
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:13.0451
Area:696.883
Solvation:-4.37699
Coulombic:-59.1257
Bond Count [?]
All:39
Single:24
Double:15
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:482.914
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.91
LogP (Chemaxon):5.66

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