3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane

C24H26F2N2O5 — CID 142985457

IUPAC3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane
SMILESCC.COC1=CC=C(c2ccc(=O)n(CCc3cccc(C(=O)O)c3)n2)C=C(OC(F)F)C1
InChIInChI=1S/C22H20F2N2O5.C2H6/c1-30-17-6-5-15(12-18(13-17)31-22(23)24)19-7-8-20(27)26(25-19)10-9-14-3-2-4-16(11-14)21(28)29;1-2/h2-8,11-12,22H,9-10,13H2,1H3,(H,28,29);1-2H3
InChIKeyPFWMKTPIAIJHHK-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.65
Rot. Bonds8

About 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane

3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane (PubChem CID 142985457) has the molecular formula C24H26F2N2O5 and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane.

Molecular Properties

Compound Name3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane
PubChem CID142985457
Molecular FormulaC24H26F2N2O5
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane
SMILESCC.COC1=CC=C(c2ccc(=O)n(CCc3cccc(C(=O)O)c3)n2)C=C(OC(F)F)C1
InChIInChI=1S/C22H20F2N2O5.C2H6/c1-30-17-6-5-15(12-18(13-17)31-22(23)24)19-7-8-20(27)26(25-19)10-9-14-3-2-4-16(11-14)21(28)29;1-2/h2-8,11-12,22H,9-10,13H2,1H3,(H,28,29);1-2H3
InChIKeyPFWMKTPIAIJHHK-UHFFFAOYSA-N
XLogP4.65
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane?
The IUPAC name of 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane (CID 142985457) is 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane.
What is the SMILES notation for 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane?
The canonical SMILES for 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane is CC.COC1=CC=C(c2ccc(=O)n(CCc3cccc(C(=O)O)c3)n2)C=C(OC(F)F)C1.
What is the InChIKey of 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane?
The InChIKey is PFWMKTPIAIJHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5.C2H6/c1-30-17-6-5-15(12-18(13-17)31-22(23)24)19-7-8-20(27)26(25-19)10-9-14-3-2-4-16(11-14)21(28)29;1-2/h2-8,11-12,22H,9-10,13H2,1H3,(H,28,29);1-2H3.
What are the key properties of 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane?
3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane has a molecular weight of 460.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane is sourced from PubChem (CID 142985457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).