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

C22H20F2N2O5 — CID 142985458

IUPAC3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
SMILESCOC1=CC=C(c2ccc(=O)n(CCc3cccc(C(=O)O)c3)n2)C=C(OC(F)F)C1
InChIInChI=1S/C22H20F2N2O5/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/h2-8,11-12,22H,9-10,13H2,1H3,(H,28,29)
InChIKeyFLYWVRIBMCRFCH-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.62
Rot. Bonds8

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

3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid (PubChem CID 142985458) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 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.

Molecular Properties

Compound Name3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
PubChem CID142985458
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
SMILESCOC1=CC=C(c2ccc(=O)n(CCc3cccc(C(=O)O)c3)n2)C=C(OC(F)F)C1
InChIInChI=1S/C22H20F2N2O5/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/h2-8,11-12,22H,9-10,13H2,1H3,(H,28,29)
InChIKeyFLYWVRIBMCRFCH-UHFFFAOYSA-N
XLogP3.62
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.62
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?
The IUPAC name of 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid (CID 142985458) is 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid.
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?
The canonical SMILES for 3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid is 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?
The InChIKey is FLYWVRIBMCRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/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/h2-8,11-12,22H,9-10,13H2,1H3,(H,28,29).
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?
3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid has a molecular weight of 430.41 g/mol, XLogP of 3.62, 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 is sourced from PubChem (CID 142985458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).