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Chemical ID: 4847377

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)Cl)OCC)OCC

Chemical ID:

4847377

Name [?]:

(4-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-methanone

SMILES [?]:

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)Cl)OCC)OCC

InChi [?]:

InChI=1/C31H36ClNO5/c1-5-35-27-14-9-21(18-28(27)36-6-2)17-26-25-20-30(38-8-4)29(37-7-3)19-23(25)15-16-33(26)31(34)22-10-12-24(32)13-11-22/h9-14,18-20,26H,5-8,15-17H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,35,38,2,11,34,37,6,27,31,28,30,5,21,22,13,8,19,16,7,26,20,29,15,14,4,9,18,17,24,32,23,25,3,10,33,36/E:(10,11)(12,13)/rA:38cCCOCCCCCCOCCCCCCCCCCCCNCOCCCCCCClOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s18;s33;s34;s17;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₆ClNO₅
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3921
Area:	745.967
Solvation:	-8.25711
Coulombic:	-48.3669

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	538.074
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.53
LogP (Chemaxon):	5.93

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