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Chemical ID: 7035053

c1ccc(cc1)CCN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4cccc(c4)OCc5ccccc5

Chemical ID:

7035053

Name [?]:

5-(3-benzyloxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-phenethyl-5H-pyrrol-2-one

SMILES [?]:

c1ccc(cc1)CCN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4cccc(c4)OCc5ccccc5

InChi [?]:

InChI=1/C32H26ClNO4/c33-26-16-14-24(15-17-26)30(35)28-29(34(32(37)31(28)36)19-18-22-8-3-1-4-9-22)25-12-7-13-27(20-25)38-21-23-10-5-2-6-11-23/h1-17,20,29,36H,18-19,21H2

InChi Info:

AuxInfo=1/0/N:1,36,2,6,35,37,27,3,5,34,38,26,28,19,23,20,22,7,8,30,32,4,33,18,25,21,29,11,10,16,12,13,24,9,17,15,14,31/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/rA:38cCCCCCCCCNCCCCOOCOCCCCCCClCCCCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;s25;d26;s27;d28;d25s29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₂₆ClNO₄
All Atoms:	64
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	14.1833
Area:	786.788
Solvation:	-5.4864
Coulombic:	-55.2656

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	524.006
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.31
LogP (Chemaxon):	6.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value