1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene

C18H16ClFO — CID 105374481

IUPAC1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
SMILESCc1cc(OCc2cc(F)ccc2C)ccc1C#CCCl
InChIInChI=1S/C18H16ClFO/c1-13-5-7-17(20)11-16(13)12-21-18-8-6-15(4-3-9-19)14(2)10-18/h5-8,10-11H,9,12H2,1-2H3
InChIKeyCVJWNPPGOYUFDS-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene

1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene (PubChem CID 105374481) has the molecular formula C18H16ClFO and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
PubChem CID105374481
Molecular FormulaC18H16ClFO
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
SMILESCc1cc(OCc2cc(F)ccc2C)ccc1C#CCCl
InChIInChI=1S/C18H16ClFO/c1-13-5-7-17(20)11-16(13)12-21-18-8-6-15(4-3-9-19)14(2)10-18/h5-8,10-11H,9,12H2,1-2H3
InChIKeyCVJWNPPGOYUFDS-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

2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-6-methylpyridine
CID 83135260
1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 83134477
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
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
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene (CID 105374481) is 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene is Cc1cc(OCc2cc(F)ccc2C)ccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene?
The InChIKey is CVJWNPPGOYUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO/c1-13-5-7-17(20)11-16(13)12-21-18-8-6-15(4-3-9-19)14(2)10-18/h5-8,10-11H,9,12H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene?
1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene 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-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene is sourced from PubChem (CID 105374481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).