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Chemical ID: 7015480

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(C)C)O

Chemical ID:

7015480

Name [?]:

methyl 4-[1-(2-dimethylaminoethyl)-4-hydroxy-5-oxo-3-(3-propoxybenzoyl)-2H-pyrrol-2-yl]benzoate

SMILES [?]:

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(C)C)O

InChi [?]:

InChI=1/C26H30N2O6/c1-5-15-34-20-8-6-7-19(16-20)23(29)21-22(17-9-11-18(12-10-17)26(32)33-4)28(14-13-27(2)3)25(31)24(21)30/h6-12,16,22,30H,5,13-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,32,33,28,2,7,8,6,20,24,21,23,30,29,3,10,19,22,9,5,13,18,11,14,15,25,31,17,12,34,16,26,27,4/E:(2,3)(9,10)(11,12)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s17;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₂O₆
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1779
Area:	742.128
Solvation:	-6.37534
Coulombic:	-75.4342

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.68
LogP (Chemaxon):	-0.23

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