1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene

C17H13Cl3O — CID 83137539

IUPAC1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
SMILESCc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1C#CCCl
InChIInChI=1S/C17H13Cl3O/c1-12-9-15(6-5-14(12)3-2-8-18)21-11-13-4-7-16(19)17(20)10-13/h4-7,9-10H,8,11H2,1H3
InChIKeyXEMYPAOMSMPWRR-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.47
Rot. Bonds3

About 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene

1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene (PubChem CID 83137539) has the molecular formula C17H13Cl3O and a molecular weight of 339.65 g/mol. Its IUPAC name is 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
PubChem CID83137539
Molecular FormulaC17H13Cl3O
Molecular Weight339.65 g/mol
Exact Mass338.00
IUPAC Name1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
SMILESCc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1C#CCCl
InChIInChI=1S/C17H13Cl3O/c1-12-9-15(6-5-14(12)3-2-8-18)21-11-13-4-7-16(19)17(20)10-13/h4-7,9-10H,8,11H2,1H3
InChIKeyXEMYPAOMSMPWRR-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.65
LogP ≤ 55.47
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

3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-6-methylpyridine
CID 83135260
5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 83134477
1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
CID 105374481
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207
4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
CID 83137384
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene?
The IUPAC name of 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene (CID 83137539) is 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene is Cc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1C#CCCl.
What is the InChIKey of 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene?
The InChIKey is XEMYPAOMSMPWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O/c1-12-9-15(6-5-14(12)3-2-8-18)21-11-13-4-7-16(19)17(20)10-13/h4-7,9-10H,8,11H2,1H3.
What are the key properties of 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene?
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene has a molecular weight of 339.65 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene is sourced from PubChem (CID 83137539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).