ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7035054

c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4cccc(c4)OCc5ccccc5

Chemical ID:

7035054

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4cccc(c4)OCc5ccccc5

InChi [?]:

InChI=1/C31H24ClNO4/c32-25-16-14-23(15-17-25)29(34)27-28(33(31(36)30(27)35)19-21-8-3-1-4-9-21)24-12-7-13-26(18-24)37-20-22-10-5-2-6-11-22/h1-18,28,35H,19-20H2

InChi Info:

AuxInfo=1/0/N:1,35,2,6,34,36,26,3,5,33,37,25,27,18,22,19,21,29,7,31,4,32,17,24,20,28,10,9,15,11,12,23,8,16,14,13,30/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/rA:37cCCCCCCCNCCCCOOCOCCCCCCClCCCCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₄ClNO₄
All Atoms:	61
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.802
Area:	730.158
Solvation:	-5.45194
Coulombic:	-55.0741

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	509.979
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.16
LogP (Chemaxon):	6.04

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