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Chemical ID: 4387719

CCOC(=O)C1=C(NC(=C(C1c2ccc(cc2)OCc3ccccc3)C(=O)OCC)C)C

Chemical ID:

4387719

Name [?]:

diethyl 4-(4-benzyloxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=C(C1c2ccc(cc2)OCc3ccccc3)C(=O)OCC)C)C

InChi [?]:

InChI=1/C26H29NO5/c1-5-30-25(28)22-17(3)27-18(4)23(26(29)31-6-2)24(22)20-12-14-21(15-13-20)32-16-19-10-8-7-9-11-19/h7-15,24,27H,5-6,16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,30,32,31,2,29,23,22,24,21,25,13,17,14,16,19,7,9,20,12,15,6,10,11,4,26,8,5,27,3,28,18/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)(22,23)(25,26)(28,29)(30,31)/rA:32nCCOCOCCNCCCCCCCCCOCCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s10;d26;s26;s28;s29;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉NO₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2883
Area:	654.668
Solvation:	-4.07841
Coulombic:	-59.1117

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	435.512
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.95
LogP (Chemaxon):	2.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value