Chemical ID: 4589680

CCN1CC(=Cc2ccc(cc2)Cl)C3=C(C1)C(C(=C(O3)N)C#N)c4ccc(cc4)Cl
Chemical ID:
4589680
Name [?]:
3-amino-5-(4-chlorophenyl)-10-[(4-chlorophenyl)methylene]-8-ethyl-2-oxa-8-azabicyclo[4.4.0]deca-3,11-diene-4-carbonitrile
SMILES [?]:
CCN1CC(=Cc2ccc(cc2)Cl)C3=C(C1)C(C(=C(O3)N)C#N)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21Cl2N3O/c1-2-29-13-17(11-15-3-7-18(25)8-4-15)23-21(14-29)22(20(12-27)24(28)30-23)16-5-9-19(26)10-6-16/h3-11,22H,2,13-14,28H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,12,25,29,9,11,26,28,6,22,4,16,7,24,5,10,27,18,15,17,14,19,13,30,23,21,3,20/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCNCCCCCCCCCClCCCCCCONCNCCCCCCCl/rB:s1;s2;s3;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s5;d14;s3s15;s15;s17;d18;s14s19;s19;s18;t22;s17;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21Cl2N3O
All Atoms:30
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:13.5188
Area:654.268
Solvation:-2.83793
Coulombic:-36.0937
Bond Count [?]
All:33
Single:23
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:438.349
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:5.14
LogP (Chemaxon):4.38

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Descriptor Annotations

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