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

C18H16Cl2O — CID 106868926

IUPAC1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
SMILESCc1ccc(COc2ccc(C#CCCl)cc2C)c(Cl)c1
InChIInChI=1S/C18H16Cl2O/c1-13-5-7-16(17(20)10-13)12-21-18-8-6-15(4-3-9-19)11-14(18)2/h5-8,10-11H,9,12H2,1-2H3
InChIKeyAIIQMIUIORFLMH-UHFFFAOYSA-N
MW319.23 g/mol
LogP5.13
Rot. Bonds3

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

1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene (PubChem CID 106868926) has the molecular formula C18H16Cl2O and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
PubChem CID106868926
Molecular FormulaC18H16Cl2O
Molecular Weight319.23 g/mol
Exact Mass318.06
IUPAC Name1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
SMILESCc1ccc(COc2ccc(C#CCCl)cc2C)c(Cl)c1
InChIInChI=1S/C18H16Cl2O/c1-13-5-7-16(17(20)10-13)12-21-18-8-6-15(4-3-9-19)11-14(18)2/h5-8,10-11H,9,12H2,1-2H3
InChIKeyAIIQMIUIORFLMH-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 55.13
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

1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
CID 63418923
1-[(2-chloro-4-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 60627601
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
2-[(2-chloro-4-methylphenyl)methoxy]-5-methylaniline
CID 106861432
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
CID 63214720
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene (CID 106868926) is 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene is Cc1ccc(COc2ccc(C#CCCl)cc2C)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene?
The InChIKey is AIIQMIUIORFLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O/c1-13-5-7-16(17(20)10-13)12-21-18-8-6-15(4-3-9-19)11-14(18)2/h5-8,10-11H,9,12H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene?
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene has a molecular weight of 319.23 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene is sourced from PubChem (CID 106868926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).