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

C28H30Cl2N2O4 — CID 58762281

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30Cl2N2O4/c1-32-23-9-8-19(29)14-22(23)31-26(32)15-20-24(33)16-28(36-27(20)34,18-5-3-4-6-18)12-11-17-7-10-25(35-2)21(30)13-17/h7-10,13-14,18,33H,3-6,11-12,15-16H2,1-2H3
InChIKeyLXGIFCIVAZVYCG-UHFFFAOYSA-N
MW529.46 g/mol
LogP6.75
Rot. Bonds7

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762281) has the molecular formula C28H30Cl2N2O4 and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762281
Molecular FormulaC28H30Cl2N2O4
Molecular Weight529.46 g/mol
Exact Mass528.16
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30Cl2N2O4/c1-32-23-9-8-19(29)14-22(23)31-26(32)15-20-24(33)16-28(36-27(20)34,18-5-3-4-6-18)12-11-17-7-10-25(35-2)21(30)13-17/h7-10,13-14,18,33H,3-6,11-12,15-16H2,1-2H3
InChIKeyLXGIFCIVAZVYCG-UHFFFAOYSA-N
XLogP6.75
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762281) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is LXGIFCIVAZVYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4/c1-32-23-9-8-19(29)14-22(23)31-26(32)15-20-24(33)16-28(36-27(20)34,18-5-3-4-6-18)12-11-17-7-10-25(35-2)21(30)13-17/h7-10,13-14,18,33H,3-6,11-12,15-16H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 529.46 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).