4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol

C18H20Cl2O2 — CID 145119525

IUPAC4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCCCCl)c(Cl)c1
InChIInChI=1S/C18H20Cl2O2/c1-18(2,13-4-7-15(21)8-5-13)14-6-9-17(16(20)12-14)22-11-3-10-19/h4-9,12,21H,3,10-11H2,1-2H3
InChIKeyJGOUDMHCFFQWDS-UHFFFAOYSA-N
MW339.26 g/mol
LogP5.38
Rot. Bonds6

About 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol

4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol (PubChem CID 145119525) has the molecular formula C18H20Cl2O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol
PubChem CID145119525
Molecular FormulaC18H20Cl2O2
Molecular Weight339.26 g/mol
Exact Mass338.08
IUPAC Name4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCCCCl)c(Cl)c1
InChIInChI=1S/C18H20Cl2O2/c1-18(2,13-4-7-15(21)8-5-13)14-6-9-17(16(20)12-14)22-11-3-10-19/h4-9,12,21H,3,10-11H2,1-2H3
InChIKeyJGOUDMHCFFQWDS-UHFFFAOYSA-N
XLogP5.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.26
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol (CID 145119525) is 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1ccc(OCCCCl)c(Cl)c1.
What is the InChIKey of 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol?
The InChIKey is JGOUDMHCFFQWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O2/c1-18(2,13-4-7-15(21)8-5-13)14-6-9-17(16(20)12-14)22-11-3-10-19/h4-9,12,21H,3,10-11H2,1-2H3.
What are the key properties of 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol?
4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol has a molecular weight of 339.26 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol is sourced from PubChem (CID 145119525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).