1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene

C17H14Cl2O — CID 60802070

IUPAC1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
SMILESClCCC#Cc1ccccc1OCc1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2O/c18-11-4-3-8-15-7-1-2-10-17(15)20-13-14-6-5-9-16(19)12-14/h1-2,5-7,9-10,12H,4,11,13H2
InChIKeyLQFYISHINCEXNS-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.90
Rot. Bonds4

About 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene

1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene (PubChem CID 60802070) has the molecular formula C17H14Cl2O and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
PubChem CID60802070
Molecular FormulaC17H14Cl2O
Molecular Weight305.20 g/mol
Exact Mass304.04
IUPAC Name1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
SMILESClCCC#Cc1ccccc1OCc1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2O/c18-11-4-3-8-15-7-1-2-10-17(15)20-13-14-6-5-9-16(19)12-14/h1-2,5-7,9-10,12H,4,11,13H2
InChIKeyLQFYISHINCEXNS-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
CID 63418343
4-[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 60799532
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802071
2-[(3-chlorophenyl)methoxy]phenol
CID 18947333
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
CID 63262801
1-tert-butyl-2-[(3-chlorophenyl)methoxy]benzene
CID 64765327
2-[(3-chlorophenyl)methoxy]-6-methylaniline
CID 43438078

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
The IUPAC name of 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene (CID 60802070) is 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
The canonical SMILES for 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene is ClCCC#Cc1ccccc1OCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
The InChIKey is LQFYISHINCEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O/c18-11-4-3-8-15-7-1-2-10-17(15)20-13-14-6-5-9-16(19)12-14/h1-2,5-7,9-10,12H,4,11,13H2.
What are the key properties of 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene has a molecular weight of 305.20 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene is sourced from PubChem (CID 60802070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).