2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol

C29H39ClO4 — CID 89351448

IUPAC2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol
SMILESCC1(c2cc(CCO)cc(C(Cl)c3cc(CCO)cc(C4(C)CCCC4)c3O)c2O)CCCC1
InChIInChI=1S/C29H39ClO4/c1-28(9-3-4-10-28)23-17-19(7-13-31)15-21(26(23)33)25(30)22-16-20(8-14-32)18-24(27(22)34)29(2)11-5-6-12-29/h15-18,25,31-34H,3-14H2,1-2H3
InChIKeyRJMQUIXZXZPAAN-UHFFFAOYSA-N
MW487.08 g/mol
LogP6.16
Rot. Bonds8

About 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol

2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol (PubChem CID 89351448) has the molecular formula C29H39ClO4 and a molecular weight of 487.08 g/mol. Its IUPAC name is 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol.

Molecular Properties

Compound Name2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol
PubChem CID89351448
Molecular FormulaC29H39ClO4
Molecular Weight487.08 g/mol
Exact Mass486.25
IUPAC Name2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol
SMILESCC1(c2cc(CCO)cc(C(Cl)c3cc(CCO)cc(C4(C)CCCC4)c3O)c2O)CCCC1
InChIInChI=1S/C29H39ClO4/c1-28(9-3-4-10-28)23-17-19(7-13-31)15-21(26(23)33)25(30)22-16-20(8-14-32)18-24(27(22)34)29(2)11-5-6-12-29/h15-18,25,31-34H,3-14H2,1-2H3
InChIKeyRJMQUIXZXZPAAN-UHFFFAOYSA-N
XLogP6.16
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol?
The IUPAC name of 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol (CID 89351448) is 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol.
What is the SMILES notation for 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol?
The canonical SMILES for 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol is CC1(c2cc(CCO)cc(C(Cl)c3cc(CCO)cc(C4(C)CCCC4)c3O)c2O)CCCC1.
What is the InChIKey of 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol?
The InChIKey is RJMQUIXZXZPAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClO4/c1-28(9-3-4-10-28)23-17-19(7-13-31)15-21(26(23)33)25(30)22-16-20(8-14-32)18-24(27(22)34)29(2)11-5-6-12-29/h15-18,25,31-34H,3-14H2,1-2H3.
What are the key properties of 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol?
2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol has a molecular weight of 487.08 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol is sourced from PubChem (CID 89351448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).