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Chemical ID: 7015030

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCCN(C)C)O

Chemical ID:

7015030

Name [?]:

1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCCN(C)C)O

InChi [?]:

InChI=1/C25H30N2O5/c1-4-14-32-20-11-6-9-18(16-20)23(29)21-22(17-8-5-10-19(28)15-17)27(25(31)24(21)30)13-7-12-26(2)3/h5-6,8-11,15-16,22,28,30H,4,7,12-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,31,2,21,7,27,20,8,22,6,28,26,3,24,10,19,9,23,5,13,18,11,14,15,29,17,25,12,32,16,4/E:(2,3)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₅
All Atoms:	62
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2944
Area:	710.148
Solvation:	-6.45929
Coulombic:	-71.2823

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.516
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.7
LogP (Chemaxon):	-0.34

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