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Chemical ID: 4126513

CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN(C)C)O

Chemical ID:

4126513

Name [?]:

1-(2-dimethylaminoethyl)-4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-5-(3-phenoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN(C)C)O

InChi [?]:

InChI=1/C30H32N2O5/c1-5-36-25-15-14-22(18-20(25)2)28(33)26-27(32(17-16-31(3)4)30(35)29(26)34)21-10-9-13-24(19-21)37-23-11-7-6-8-12-23/h6-15,18-19,27,34H,5,16-17H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,10,35,36,2,29,28,30,21,20,27,31,22,6,5,33,32,8,24,9,19,7,26,23,4,13,18,11,14,15,34,17,12,37,16,3,25/E:(3,4)(7,8)(11,12)/rA:37cCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;d27;s28;d29;d26s30;s17;s32;s33;s34;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0288
Area:	772.177
Solvation:	-6.2756
Coulombic:	-64.2473

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.586
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.1
LogP (Chemaxon):	1.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value