propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C24H30Cl2O5S — CID 72536497

About propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 72536497) has the molecular formula C24H30Cl2O5S and a molecular weight of 501.47 g/mol. Its IUPAC name is propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 72536497
• Molecular Formula: C24H30Cl2O5S
• Molecular Weight: 501.47 g/mol
• Exact Mass: 500.12
• IUPAC Name: propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: CC(C)OC(=O)c1ccc(CCCC2C(Cl)CC(O)C2COc2cc(Cl)cc(CO)c2)s1
• InChI: InChI=1S/C24H30Cl2O5S/c1-14(2)31-24(29)23-7-6-18(32-23)4-3-5-19-20(22(28)11-21(19)26)13-30-17-9-15(12-27)8-16(25)10-17/h6-10,14,19-22,27-28H,3-5,11-13H2,1-2H3
• InChIKey: DUYMSWJBGCCSHD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 72536497) is propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCC2C(Cl)CC(O)C2COc2cc(Cl)cc(CO)c2)s1.

What is the InChIKey of propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is DUYMSWJBGCCSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2O5S/c1-14(2)31-24(29)23-7-6-18(32-23)4-3-5-19-20(22(28)11-21(19)26)13-30-17-9-15(12-27)8-16(25)10-17/h6-10,14,19-22,27-28H,3-5,11-13H2,1-2H3.

What are the key properties of propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 501.47 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 72536497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).