4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol

C17H19ClO2 — CID 22852102

IUPAC4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol
SMILESCC[C@H](C)COc1ccc(-c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C17H19ClO2/c1-3-12(2)11-20-17-9-6-14(10-16(17)18)13-4-7-15(19)8-5-13/h4-10,12,19H,3,11H2,1-2H3/t12-/m0/s1
InChIKeyLJFZSSIMXSWZNS-LBPRGKRZSA-N
MW290.79 g/mol
LogP5.14
Rot. Bonds5

About 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol

4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol (PubChem CID 22852102) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol.

Molecular Properties

Compound Name4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol
PubChem CID22852102
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol
SMILESCC[C@H](C)COc1ccc(-c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C17H19ClO2/c1-3-12(2)11-20-17-9-6-14(10-16(17)18)13-4-7-15(19)8-5-13/h4-10,12,19H,3,11H2,1-2H3/t12-/m0/s1
InChIKeyLJFZSSIMXSWZNS-LBPRGKRZSA-N
XLogP5.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol?
The IUPAC name of 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol (CID 22852102) is 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol.
What is the SMILES notation for 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol?
The canonical SMILES for 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol is CC[C@H](C)COc1ccc(-c2ccc(O)cc2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol?
The InChIKey is LJFZSSIMXSWZNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-3-12(2)11-20-17-9-6-14(10-16(17)18)13-4-7-15(19)8-5-13/h4-10,12,19H,3,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol?
4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol has a molecular weight of 290.79 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol is sourced from PubChem (CID 22852102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).