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Chemical ID: 7015005

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O

Chemical ID:

7015005

Name [?]:

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

SMILES [?]:

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O

InChi [?]:

InChI=1/C31H34N2O5/c1-4-19-37-25-15-9-12-23(21-25)29(34)27-28(33(31(36)30(27)35)18-10-17-32(2)3)22-11-8-16-26(20-22)38-24-13-6-5-7-14-24/h5-9,11-16,20-21,28,35H,4,10,17-19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,36,37,2,29,28,30,21,7,33,20,8,27,31,6,22,34,32,3,24,10,19,9,26,5,23,13,18,11,14,15,35,17,12,38,16,4,25/E:(2,3)(6,7)(13,14)/rA:38cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCO/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;s25;s26;d27;s28;d29;d26s30;s17;s32;s33;s34;s35;s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₂O₅
All Atoms:	72
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	13.7261
Area:	808.439
Solvation:	-6.48484
Coulombic:	-64.5416

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	514.612
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.59
LogP (Chemaxon):	1.36

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