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Chemical ID: 7221315

CCOC(=O)C1=C(OC(=C(C1c2cc(c(cc2C)C)COc3ccc(cc3)Cl)C#N)N)C

Chemical ID:

7221315

Name [?]:

ethyl 6-amino-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethyl-phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

SMILES [?]:

CCOC(=O)C1=C(OC(=C(C1c2cc(c(cc2C)C)COc3ccc(cc3)Cl)C#N)N)C

InChi [?]:

InChI=1/C25H25ClN2O4/c1-5-30-25(29)22-16(4)32-24(28)21(12-27)23(22)20-11-17(14(2)10-15(20)3)13-31-19-8-6-18(26)7-9-19/h6-11,23H,5,13,28H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,19,18,32,2,24,26,23,27,16,13,29,20,15,17,7,14,25,22,12,10,6,11,9,4,28,30,31,5,3,21,8/E:(6,7)(8,9)/rA:32cCCOCOCCOCCCCCCCCCCCCOCCCCCCClCNNC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s14;s20;s21;s22;d23;s24;d25;d22s26;s25;s10;t29;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅ClN₂O₄
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7244
Area:	674.119
Solvation:	-4.12854
Coulombic:	-54.8231

Bond Count [?]

All:	34
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	452.93
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.57
LogP (Chemaxon):	4.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value