Chemical ID: 5877624

CCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3OCC)C(=O)C=Cc4ccccc4
Chemical ID:
5877624
Name [?]:
N-[1-[3-(2-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-ethyl-3-phenyl-prop-2-enamide
SMILES [?]:
CCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3OCC)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C29H29N3O3/c1-4-31(27(33)20-19-22-13-7-6-8-14-22)21(3)28-30-24-16-10-9-15-23(24)29(34)32(28)25-17-11-12-18-26(25)35-5-2/h6-21H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,5,2,24,33,32,34,11,10,19,20,31,35,12,9,18,21,29,28,4,30,13,8,17,22,26,6,14,7,3,16,27,15,23/E:(7,8)(13,14)/rA:35cCCNCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCC/rB:s1;s2;s3;s4;s4;d6;s7;s8;d9;s10;d11;d8s12;s13;d14;s6s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s24;s3;d26;s26;w28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H29N3O3
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.448
Area:639.362
Solvation:-4.53607
Coulombic:-49.6987
Bond Count [?]
All:38
Single:25
Double:13
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:467.559
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.23
LogP (Chemaxon):5.04

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Descriptor Annotations

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