2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid

C27H30N2O6 — CID 68551879

IUPAC2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid
SMILESCCCCC(=Cc1cc(=O)n(Cc2ccc(OC)cc2)nc1OCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H30N2O6/c1-4-5-6-21(27(31)32)15-22-16-25(30)29(17-19-7-11-23(33-2)12-8-19)28-26(22)35-18-20-9-13-24(34-3)14-10-20/h7-16H,4-6,17-18H2,1-3H3,(H,31,32)
InChIKeyQWHUGQMTHHNOFD-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.55
Rot. Bonds12

About 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid

2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid (PubChem CID 68551879) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid.

Molecular Properties

Compound Name2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid
PubChem CID68551879
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid
SMILESCCCCC(=Cc1cc(=O)n(Cc2ccc(OC)cc2)nc1OCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H30N2O6/c1-4-5-6-21(27(31)32)15-22-16-25(30)29(17-19-7-11-23(33-2)12-8-19)28-26(22)35-18-20-9-13-24(34-3)14-10-20/h7-16H,4-6,17-18H2,1-3H3,(H,31,32)
InChIKeyQWHUGQMTHHNOFD-UHFFFAOYSA-N
XLogP4.55
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid?
The IUPAC name of 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid (CID 68551879) is 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid.
What is the SMILES notation for 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid?
The canonical SMILES for 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid is CCCCC(=Cc1cc(=O)n(Cc2ccc(OC)cc2)nc1OCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid?
The InChIKey is QWHUGQMTHHNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-4-5-6-21(27(31)32)15-22-16-25(30)29(17-19-7-11-23(33-2)12-8-19)28-26(22)35-18-20-9-13-24(34-3)14-10-20/h7-16H,4-6,17-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid?
2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid has a molecular weight of 478.55 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid is sourced from PubChem (CID 68551879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).