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Chemical ID: 7085260

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccccc3

Chemical ID:

7085260

Name [?]:

5-(4-allyloxy-3-ethoxy-phenyl)-4-benzoyl-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccccc3

InChi [?]:

InChI=1/C27H32N2O5/c1-5-17-34-21-14-13-20(18-22(21)33-6-2)24-23(25(30)19-11-8-7-9-12-19)26(31)27(32)29(24)16-10-15-28(3)4/h5,7-9,11-14,18,24,31H,1,6,10,15-17H2,2-4H3

InChi Info:

AuxInfo=1/0/N:13,1,24,25,12,2,32,31,33,21,30,34,7,8,22,20,11,5,29,6,9,4,15,14,27,16,17,23,19,28,26,18,3,10/E:(3,4)(8,9)(11,12)/rA:34cCCOCCCCCCOCCCCCCCONCCCNCCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s23;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₅
All Atoms:	66
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1311
Area:	745.49
Solvation:	-7.5061
Coulombic:	-64.2567

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.553
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.01
LogP (Chemaxon):	-0.02

Name Annotations

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

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