2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

C25H30Cl2N2O5 — CID 58762518

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nn(C)cc3Cl)C(=O)O2)cc1Cl
InChIInChI=1S/C25H30Cl2N2O5/c1-29-14-19(27)20(28-29)11-17-21(30)13-25(34-24(17)31,16-6-4-5-7-16)9-8-15-10-18(26)23(33-3)12-22(15)32-2/h10,12,14,16,30H,4-9,11,13H2,1-3H3
InChIKeySCJIYLQGQWCDED-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.61
Rot. Bonds8

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762518) has the molecular formula C25H30Cl2N2O5 and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762518
Molecular FormulaC25H30Cl2N2O5
Molecular Weight509.43 g/mol
Exact Mass508.15
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nn(C)cc3Cl)C(=O)O2)cc1Cl
InChIInChI=1S/C25H30Cl2N2O5/c1-29-14-19(27)20(28-29)11-17-21(30)13-25(34-24(17)31,16-6-4-5-7-16)9-8-15-10-18(26)23(33-3)12-22(15)32-2/h10,12,14,16,30H,4-9,11,13H2,1-3H3
InChIKeySCJIYLQGQWCDED-UHFFFAOYSA-N
XLogP5.61
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
CID 58762701
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one
CID 58762702
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one
CID 54689566
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
CID 58762261
2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one
CID 163922630
2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 54689557
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91347249
2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762635
2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
CID 142828012
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 54717619
2-cyclopentyl-2-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762508
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 90775823

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762518) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nn(C)cc3Cl)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is SCJIYLQGQWCDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O5/c1-29-14-19(27)20(28-29)11-17-21(30)13-25(34-24(17)31,16-6-4-5-7-16)9-8-15-10-18(26)23(33-3)12-22(15)32-2/h10,12,14,16,30H,4-9,11,13H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 509.43 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).