1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene

C17H19ClO — CID 131860651

IUPAC1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
SMILESCOc1ccc(CCCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClO/c1-19-17-11-9-14(10-12-17)5-2-3-6-15-7-4-8-16(18)13-15/h4,7-13H,2-3,5-6H2,1H3
InChIKeyGAVNMZYSAXGVPT-UHFFFAOYSA-N
MW274.79 g/mol
LogP4.91
Rot. Bonds6

About 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene

1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene (PubChem CID 131860651) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
PubChem CID131860651
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
SMILESCOc1ccc(CCCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClO/c1-19-17-11-9-14(10-12-17)5-2-3-6-15-7-4-8-16(18)13-15/h4,7-13H,2-3,5-6H2,1H3
InChIKeyGAVNMZYSAXGVPT-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
1-chloro-3-[2-[4-(4-methoxyphenyl)phenyl]ethyl]benzene
CID 173351843
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
1-chloro-3-octylbenzene
CID 11458768
3-(3-methoxyphenyl)propyl-[3-(4-methoxyphenyl)propyl]azanium chloride
CID 110184914
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822
1-chloro-3-(7-methyloctyl)benzene
CID 168947295

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene?
The IUPAC name of 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene (CID 131860651) is 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene.
What is the SMILES notation for 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene?
The canonical SMILES for 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene is COc1ccc(CCCCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene?
The InChIKey is GAVNMZYSAXGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-19-17-11-9-14(10-12-17)5-2-3-6-15-7-4-8-16(18)13-15/h4,7-13H,2-3,5-6H2,1H3.
What are the key properties of 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene?
1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene has a molecular weight of 274.79 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene is sourced from PubChem (CID 131860651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).