5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one

C29H28N2O3 — CID 140623665

IUPAC5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one
SMILESCn1nc(-c2ccccc2Oc2ccccc2)c(-c2ccc(C(O)C3CCCC3)cc2)cc1=O
InChIInChI=1S/C29H28N2O3/c1-31-27(32)19-25(20-15-17-22(18-16-20)29(33)21-9-5-6-10-21)28(30-31)24-13-7-8-14-26(24)34-23-11-3-2-4-12-23/h2-4,7-8,11-19,21,29,33H,5-6,9-10H2,1H3
InChIKeyMTRSEIRXGISADN-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.13
Rot. Bonds6

About 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one

5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one (PubChem CID 140623665) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one
PubChem CID140623665
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one
SMILESCn1nc(-c2ccccc2Oc2ccccc2)c(-c2ccc(C(O)C3CCCC3)cc2)cc1=O
InChIInChI=1S/C29H28N2O3/c1-31-27(32)19-25(20-15-17-22(18-16-20)29(33)21-9-5-6-10-21)28(30-31)24-13-7-8-14-26(24)34-23-11-3-2-4-12-23/h2-4,7-8,11-19,21,29,33H,5-6,9-10H2,1H3
InChIKeyMTRSEIRXGISADN-UHFFFAOYSA-N
XLogP6.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623655
N-methyl-4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzenesulfonamide
CID 140623627
N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623694
2-methyl-5-(3-morpholin-4-ylphenyl)-6-(2-phenoxyphenyl)pyridazin-3-one
CID 140623630
methyl 1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazine-4-carboxylate
CID 140623641
tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
CID 90025783
N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623626
2-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-6-(2-phenoxyphenyl)pyridazin-3-one
CID 90025606
6-(4-methoxyphenyl)-2-methyl-5-phenylpyridazin-3-one
CID 59651906
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203
(S)-cyclopentyl(phenyl)methanol
CID 36691435
(R)-cyclopentyl(phenyl)methanol
CID 38988779

Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one?
The IUPAC name of 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one (CID 140623665) is 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one?
The canonical SMILES for 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one is Cn1nc(-c2ccccc2Oc2ccccc2)c(-c2ccc(C(O)C3CCCC3)cc2)cc1=O.
What is the InChIKey of 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one?
The InChIKey is MTRSEIRXGISADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-31-27(32)19-25(20-15-17-22(18-16-20)29(33)21-9-5-6-10-21)28(30-31)24-13-7-8-14-26(24)34-23-11-3-2-4-12-23/h2-4,7-8,11-19,21,29,33H,5-6,9-10H2,1H3.
What are the key properties of 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one?
5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one has a molecular weight of 452.55 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 140623665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).