4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol

C16H17ClO2 — CID 22623403

IUPAC4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol
SMILESCC(c1ccc(O)cc1)C(C)(Cl)c1ccc(O)cc1
InChIInChI=1S/C16H17ClO2/c1-11(12-3-7-14(18)8-4-12)16(2,17)13-5-9-15(19)10-6-13/h3-11,18-19H,1-2H3
InChIKeyUGQIPZBQUVIMQJ-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.36
Rot. Bonds3

About 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol

4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol (PubChem CID 22623403) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol
PubChem CID22623403
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol
SMILESCC(c1ccc(O)cc1)C(C)(Cl)c1ccc(O)cc1
InChIInChI=1S/C16H17ClO2/c1-11(12-3-7-14(18)8-4-12)16(2,17)13-5-9-15(19)10-6-13/h3-11,18-19H,1-2H3
InChIKeyUGQIPZBQUVIMQJ-UHFFFAOYSA-N
XLogP4.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol?
The IUPAC name of 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol (CID 22623403) is 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol.
What is the SMILES notation for 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol?
The canonical SMILES for 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol is CC(c1ccc(O)cc1)C(C)(Cl)c1ccc(O)cc1.
What is the InChIKey of 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol?
The InChIKey is UGQIPZBQUVIMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-11(12-3-7-14(18)8-4-12)16(2,17)13-5-9-15(19)10-6-13/h3-11,18-19H,1-2H3.
What are the key properties of 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol?
4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol has a molecular weight of 276.76 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-3-(4-hydroxyphenyl)butan-2-yl]phenol is sourced from PubChem (CID 22623403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).