Chemical ID: 4611387

CCOC(=O)C1=C(OC2=C(C1c3ccc(cc3)Br)C(=O)CC(C2)(C)C)N
Chemical ID:
4611387
Name [?]:
ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(OC2=C(C1c3ccc(cc3)Br)C(=O)CC(C2)(C)C)N
InChi [?]:
InChI=1/C20H22BrNO4/c1-4-25-19(24)17-15(11-5-7-12(21)8-6-11)16-13(23)9-20(2,3)10-14(16)26-18(17)22/h5-8,15H,4,9-10,22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,13,17,14,16,21,23,12,15,19,9,11,10,6,7,4,22,18,26,20,5,3,8/E:(2,3)(5,6)(7,8)/rA:26cCCOCOCCOCCCCCCCCCBrCOCCCCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s10;d19;s19;s21;s9s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22BrNO4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.1622
Area:536.832
Solvation:-3.25855
Coulombic:-51.2171
Bond Count [?]
All:28
Single:21
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:420.297
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.29
LogP (Chemaxon):3.22

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Descriptor Annotations

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