1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C39H37F3N2O9 — CID 144689575

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2
InChIInChI=1S/C21H23NO4.C18H14F3NO5/c1-22(2)14-16-5-3-4-6-17(16)19(24)9-8-18(23)15-7-10-20-21(13-15)26-12-11-25-20;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)27-16(25)9-26-14/h3-7,10,13H,8-9,11-12,14H2,1-2H3;1-3,6-8,16,25H,4-5,9H2
InChIKeyHLCINYCASPGZAO-UHFFFAOYSA-N
MW734.72 g/mol
LogP6.40
Rot. Bonds12

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 144689575) has the molecular formula C39H37F3N2O9 and a molecular weight of 734.72 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID144689575
Molecular FormulaC39H37F3N2O9
Molecular Weight734.72 g/mol
Exact Mass734.25
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2
InChIInChI=1S/C21H23NO4.C18H14F3NO5/c1-22(2)14-16-5-3-4-6-17(16)19(24)9-8-18(23)15-7-10-20-21(13-15)26-12-11-25-20;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)27-16(25)9-26-14/h3-7,10,13H,8-9,11-12,14H2,1-2H3;1-3,6-8,16,25H,4-5,9H2
InChIKeyHLCINYCASPGZAO-UHFFFAOYSA-N
XLogP6.40
TPSA141.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.72
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
CID 90354402
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90354631
(4-Hydroxyphenyl)-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)methanone
CID 10992640
(3-Hydroxyphenyl)-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)methanone
CID 11090306
Wnt pathway activator 2
CID 56833973
2-[1-(2-Fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69551724
2-[1-(3-Butan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69568116
[1-(3-Isopropoxy-benzoyl)-6,7-dimethoxy-isoquinolin-4-yl]-acetic acid trifluoroacetate
CID 69666892
1-Pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322273
[2-[6,7-Dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87941017
1-(3-Fluoro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363840

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 144689575) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(O)CO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is HLCINYCASPGZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4.C18H14F3NO5/c1-22(2)14-16-5-3-4-6-17(16)19(24)9-8-18(23)15-7-10-20-21(13-15)26-12-11-25-20;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)27-16(25)9-26-14/h3-7,10,13H,8-9,11-12,14H2,1-2H3;1-3,6-8,16,25H,4-5,9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 734.72 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 144689575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).