1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene

C18H16ClFO — CID 65202293

IUPAC1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
SMILESCc1cc(C)cc(COc2ccc(C#CCCl)c(F)c2)c1
InChIInChI=1S/C18H16ClFO/c1-13-8-14(2)10-15(9-13)12-21-17-6-5-16(4-3-7-19)18(20)11-17/h5-6,8-11H,7,12H2,1-2H3
InChIKeyQUMWBNITZYUEGD-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene

1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene (PubChem CID 65202293) has the molecular formula C18H16ClFO and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
PubChem CID65202293
Molecular FormulaC18H16ClFO
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
SMILESCc1cc(C)cc(COc2ccc(C#CCCl)c(F)c2)c1
InChIInChI=1S/C18H16ClFO/c1-13-8-14(2)10-15(9-13)12-21-17-6-5-16(4-3-7-19)18(20)11-17/h5-6,8-11H,7,12H2,1-2H3
InChIKeyQUMWBNITZYUEGD-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.61
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-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
CID 105374481
(1R)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718357
1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107716098

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene (CID 65202293) is 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene is Cc1cc(C)cc(COc2ccc(C#CCCl)c(F)c2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene?
The InChIKey is QUMWBNITZYUEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO/c1-13-8-14(2)10-15(9-13)12-21-17-6-5-16(4-3-7-19)18(20)11-17/h5-6,8-11H,7,12H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene?
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene has a molecular weight of 302.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene is sourced from PubChem (CID 65202293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).