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

C17H13Cl3O — CID 107309244

IUPAC1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
SMILESClCCC#Cc1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C17H13Cl3O/c18-11-2-1-4-13-7-9-15(10-8-13)21-12-14-5-3-6-16(19)17(14)20/h3,5-10H,2,11-12H2
InChIKeyRVQDCEMGSNOAPC-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.55
Rot. Bonds4

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

1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene (PubChem CID 107309244) has the molecular formula C17H13Cl3O and a molecular weight of 339.65 g/mol. Its IUPAC name is 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
PubChem CID107309244
Molecular FormulaC17H13Cl3O
Molecular Weight339.65 g/mol
Exact Mass338.00
IUPAC Name1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
SMILESClCCC#Cc1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C17H13Cl3O/c18-11-2-1-4-13-7-9-15(10-8-13)21-12-14-5-3-6-16(19)17(14)20/h3,5-10H,2,11-12H2
InChIKeyRVQDCEMGSNOAPC-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.65
LogP ≤ 55.55
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

2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894107
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene
CID 60800399
1-[4-[(2,3-dichlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107305705
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
3-[4-[(2,3-dichlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 107309264
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 61496372
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
CID 63418429
1-[4-[(2,3-dichlorophenyl)methoxy]phenyl]-N-methylethanamine
CID 107305773

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
The IUPAC name of 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene (CID 107309244) is 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene is ClCCC#Cc1ccc(OCc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
The InChIKey is RVQDCEMGSNOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O/c18-11-2-1-4-13-7-9-15(10-8-13)21-12-14-5-3-6-16(19)17(14)20/h3,5-10H,2,11-12H2.
What are the key properties of 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene?
1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene has a molecular weight of 339.65 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene is sourced from PubChem (CID 107309244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).