1-butan-2-yl-2-chloro-4-phenylmethoxybenzene

C17H19ClO — CID 123587275

IUPAC1-butan-2-yl-2-chloro-4-phenylmethoxybenzene
SMILESCCC(C)c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C17H19ClO/c1-3-13(2)16-10-9-15(11-17(16)18)19-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyWFMYLHTUNSHMHY-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.43
Rot. Bonds5

About 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene

1-butan-2-yl-2-chloro-4-phenylmethoxybenzene (PubChem CID 123587275) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-butan-2-yl-2-chloro-4-phenylmethoxybenzene
PubChem CID123587275
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-butan-2-yl-2-chloro-4-phenylmethoxybenzene
SMILESCCC(C)c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C17H19ClO/c1-3-13(2)16-10-9-15(11-17(16)18)19-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyWFMYLHTUNSHMHY-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763
1-(2-chloro-5-phenylmethoxyphenyl)ethanol
CID 83988712
2-chloro-1-(2-methylpropoxy)-4-phenylmethoxybenzene
CID 50888745
3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol
CID 139696671
1-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]ethanamine
CID 174674361
2-[(1R)-1-aminopropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214454
1-butan-2-yl-4,5-dimethoxy-2-phenylmethoxybenzene
CID 10804189
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene?
The IUPAC name of 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene (CID 123587275) is 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene.
What is the SMILES notation for 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene?
The canonical SMILES for 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene is CCC(C)c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene?
The InChIKey is WFMYLHTUNSHMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-3-13(2)16-10-9-15(11-17(16)18)19-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene?
1-butan-2-yl-2-chloro-4-phenylmethoxybenzene has a molecular weight of 274.79 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-chloro-4-phenylmethoxybenzene is sourced from PubChem (CID 123587275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).