2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid

C27H30N2O4 — CID 91006520

IUPAC2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O4/c30-24-16-23(15-19-11-13-20(14-12-19)17-33-18-25(31)32)27(29-28-24)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,16,19-20,26H,11-15,17-18H2,(H,28,30)(H,31,32)
InChIKeyHCSVROXWDAOVEF-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.40
Rot. Bonds9

About 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 91006520) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid
PubChem CID91006520
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O4/c30-24-16-23(15-19-11-13-20(14-12-19)17-33-18-25(31)32)27(29-28-24)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,16,19-20,26H,11-15,17-18H2,(H,28,30)(H,31,32)
InChIKeyHCSVROXWDAOVEF-UHFFFAOYSA-N
XLogP4.40
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid with MolForge

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Related Compounds

4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
CID 68982209
3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
CID 91608665
2-[2-[[2-(cyclopropylmethoxy)acetyl]amino]phenyl]acetic acid
CID 119218359
2-[[4-[[6-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1H-pyridazin-5-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 67433725
cyclopropylmethyl 2-benzhydryloxyacetate
CID 57147359
2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 158975082
2-(cyclopropylmethoxy)-N-[(S)-phenyl(pyridin-4-yl)methyl]acetamide
CID 95150141
2-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methoxy]acetic acid
CID 18396255
2-(cyclopropylmethoxy)-N-[(1R)-1,3-diphenylpropyl]acetamide
CID 95573632
N-(2-amino-2-phenylethyl)-2-(cyclopropylmethoxy)acetamide;hydrochloride
CID 119529587
2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46830689
1-(cyclopropylmethoxy)-3-(2-fluorophenyl)propan-2-one
CID 43799215

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid (CID 91006520) is 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is HCSVROXWDAOVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c30-24-16-23(15-19-11-13-20(14-12-19)17-33-18-25(31)32)27(29-28-24)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,16,19-20,26H,11-15,17-18H2,(H,28,30)(H,31,32).
What are the key properties of 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 446.55 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 91006520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).