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Chemical ID: 7035132

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl

Chemical ID:

7035132

Name [?]:

4-(4-chlorobenzoyl)-5-(3,4-diethoxyphenyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C28H33ClN2O6/c1-3-36-22-11-8-20(18-23(22)37-4-2)25-24(26(32)19-6-9-21(29)10-7-19)27(33)28(34)31(25)13-5-12-30-14-16-35-17-15-30/h6-11,18,25,33H,3-5,12-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,11,20,32,36,6,33,35,5,21,19,23,27,24,26,8,31,7,34,4,9,14,13,29,15,16,37,22,18,30,28,17,25,3,10/E:(6,7)(9,10)(14,15)(16,17)/rA:37cCCOCCCCCCOCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s15;s14;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃ClN₂O₆
All Atoms:	70
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9884
Area:	805.17
Solvation:	-9.14082
Coulombic:	-69.9784

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	529.024
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.04
LogP (Chemaxon):	0.58

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