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

C18H17ClO2 — CID 63214720

IUPAC4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
SMILESCOc1cccc(COc2ccc(C#CCCl)cc2C)c1
InChIInChI=1S/C18H17ClO2/c1-14-11-15(6-4-10-19)8-9-18(14)21-13-16-5-3-7-17(12-16)20-2/h3,5,7-9,11-12H,10,13H2,1-2H3
InChIKeyYDKMTTYPNLXKNI-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.17
Rot. Bonds4

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

4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene (PubChem CID 63214720) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
PubChem CID63214720
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
SMILESCOc1cccc(COc2ccc(C#CCCl)cc2C)c1
InChIInChI=1S/C18H17ClO2/c1-14-11-15(6-4-10-19)8-9-18(14)21-13-16-5-3-7-17(12-16)20-2/h3,5,7-9,11-12H,10,13H2,1-2H3
InChIKeyYDKMTTYPNLXKNI-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-3-[(2-methylphenoxy)methyl]benzene
CID 59416569
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
CID 63418923
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
CID 63214890
azane;4-methoxy-2-methyl-1-phenylmethoxybenzene;hydrochloride
CID 174629169
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445
3-[(3-methoxyphenyl)methoxy]-4-methylaniline
CID 43520224
4-(chloromethyl)-2-fluoro-1-[(3-methoxyphenyl)methoxy]benzene
CID 28946582
[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 60879812

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene (CID 63214720) is 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene is COc1cccc(COc2ccc(C#CCCl)cc2C)c1.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene?
The InChIKey is YDKMTTYPNLXKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-14-11-15(6-4-10-19)8-9-18(14)21-13-16-5-3-7-17(12-16)20-2/h3,5,7-9,11-12H,10,13H2,1-2H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene?
4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene has a molecular weight of 300.79 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene is sourced from PubChem (CID 63214720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).