1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C50H39F4N3O13 — CID 159435841

IUPAC1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCO2

InChIInChI=1S/C17H12F3NO4.C17H15NO5.C16H12FNO4/c18-17(19,20)11-2-1-7-21-16(11)13(23)5-4-12(22)10-3-6-14-15(8-10)25-9-24-14;1-21-15-3-2-8-18-17(15)13(20)6-5-12(19)11-4-7-14-16(9-11)23-10-22-14;17-11-2-1-7-18-16(11)13(20)5-4-12(19)10-3-6-14-15(8-10)22-9-21-14/h1-3,6-8H,4-5,9H2;2-4,7-9H,5-6,10H2,1H3;1-3,6-8H,4-5,9H2

InChIKeyLROMIAJNQBQYCT-UHFFFAOYSA-N

MW965.86 g/mol

LogP9.13

Rot. Bonds16

About 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 159435841) has the molecular formula C50H39F4N3O13 and a molecular weight of 965.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name	1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID	159435841
Molecular Formula	C50H39F4N3O13
Molecular Weight	965.86 g/mol
Exact Mass	965.24
IUPAC Name	1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILES	COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCO2
InChI	InChI=1S/C17H12F3NO4.C17H15NO5.C16H12FNO4/c18-17(19,20)11-2-1-7-21-16(11)13(23)5-4-12(22)10-3-6-14-15(8-10)25-9-24-14;1-21-15-3-2-8-18-17(15)13(20)6-5-12(19)11-4-7-14-16(9-11)23-10-22-14;17-11-2-1-7-18-16(11)13(20)5-4-12(19)10-3-6-14-15(8-10)22-9-21-14/h1-3,6-8H,4-5,9H2;2-4,7-9H,5-6,10H2,1H3;1-3,6-8H,4-5,9H2
InChIKey	LROMIAJNQBQYCT-UHFFFAOYSA-N
XLogP	9.13
TPSA	205.70 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	16
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.86
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 159435841) is 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is LROMIAJNQBQYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4.C17H15NO5.C16H12FNO4/c18-17(19,20)11-2-1-7-21-16(11)13(23)5-4-12(22)10-3-6-14-15(8-10)25-9-24-14;1-21-15-3-2-8-18-17(15)13(20)6-5-12(19)11-4-7-14-16(9-11)23-10-22-14;17-11-2-1-7-18-16(11)13(20)5-4-12(19)10-3-6-14-15(8-10)22-9-21-14/h1-3,6-8H,4-5,9H2;2-4,7-9H,5-6,10H2,1H3;1-3,6-8H,4-5,9H2.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 965.86 g/mol, XLogP of 9.13, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159435841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).