1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene

C23H23ClO — CID 59036889

IUPAC1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene
SMILESCCC(C)(OCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H23ClO/c1-3-23(2,21-7-5-4-6-8-21)25-17-18-9-11-19(12-10-18)20-13-15-22(24)16-14-20/h4-16H,3,17H2,1-2H3
InChIKeyLAFUMLSDHOJIKM-UHFFFAOYSA-N
MW350.89 g/mol
LogP6.85
Rot. Bonds6

About 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene

1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene (PubChem CID 59036889) has the molecular formula C23H23ClO and a molecular weight of 350.89 g/mol. Its IUPAC name is 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene
PubChem CID59036889
Molecular FormulaC23H23ClO
Molecular Weight350.89 g/mol
Exact Mass350.14
IUPAC Name1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene
SMILESCCC(C)(OCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H23ClO/c1-3-23(2,21-7-5-4-6-8-21)25-17-18-9-11-19(12-10-18)20-13-15-22(24)16-14-20/h4-16H,3,17H2,1-2H3
InChIKeyLAFUMLSDHOJIKM-UHFFFAOYSA-N
XLogP6.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene?
The IUPAC name of 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene (CID 59036889) is 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene?
The canonical SMILES for 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene is CCC(C)(OCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene?
The InChIKey is LAFUMLSDHOJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO/c1-3-23(2,21-7-5-4-6-8-21)25-17-18-9-11-19(12-10-18)20-13-15-22(24)16-14-20/h4-16H,3,17H2,1-2H3.
What are the key properties of 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene?
1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene has a molecular weight of 350.89 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene is sourced from PubChem (CID 59036889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).