1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene

C17H19ClO — CID 21281277

IUPAC1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1cccc(OCCCCCl)c1
InChIInChI=1S/C17H19ClO/c1-14-7-2-3-10-17(14)15-8-6-9-16(13-15)19-12-5-4-11-18/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyTZJYPFUWJCNXOH-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.06
Rot. Bonds6

About 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene

1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene (PubChem CID 21281277) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
PubChem CID21281277
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1cccc(OCCCCCl)c1
InChIInChI=1S/C17H19ClO/c1-14-7-2-3-10-17(14)15-8-6-9-16(13-15)19-12-5-4-11-18/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyTZJYPFUWJCNXOH-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)ethoxy]-3-(2-methylphenyl)benzene
CID 57485291
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
CID 21281297
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
4-[3-(2-chloroethoxy)phenyl]-3-methylbenzamide
CID 58276768
4-[3-(3-chloropropoxy)phenyl]-1-methoxy-2-methylbenzene
CID 39396728
1-(5-chloropentoxy)-3-ethoxybenzene
CID 62338455
2-[3-(2-methylphenyl)phenoxy]propanoic acid
CID 82044805
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene?
The IUPAC name of 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene (CID 21281277) is 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene.
What is the SMILES notation for 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene?
The canonical SMILES for 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene is Cc1ccccc1-c1cccc(OCCCCCl)c1.
What is the InChIKey of 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene?
The InChIKey is TZJYPFUWJCNXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-14-7-2-3-10-17(14)15-8-6-9-16(13-15)19-12-5-4-11-18/h2-3,6-10,13H,4-5,11-12H2,1H3.
What are the key properties of 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene?
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene has a molecular weight of 274.79 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene is sourced from PubChem (CID 21281277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).