1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene

C18H21ClO2 — CID 79424449

IUPAC1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
SMILESCOc1ccc(OCCC(CCl)c2ccccc2C)cc1
InChIInChI=1S/C18H21ClO2/c1-14-5-3-4-6-18(14)15(13-19)11-12-21-17-9-7-16(20-2)8-10-17/h3-10,15H,11-13H2,1-2H3
InChIKeyVDXUMBGGXSAMFL-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.80
Rot. Bonds7

About 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene

1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene (PubChem CID 79424449) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
PubChem CID79424449
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
SMILESCOc1ccc(OCCC(CCl)c2ccccc2C)cc1
InChIInChI=1S/C18H21ClO2/c1-14-5-3-4-6-18(14)15(13-19)11-12-21-17-9-7-16(20-2)8-10-17/h3-10,15H,11-13H2,1-2H3
InChIKeyVDXUMBGGXSAMFL-UHFFFAOYSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(2-fluorophenyl)butoxy]-4-methoxybenzene
CID 79438142
1-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424438
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418606
2-(2-methylphenyl)-4-naphthalen-2-yloxybutan-1-amine
CID 82138221
1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene
CID 79454248
2-(2-bromophenyl)-4-(4-methoxyphenoxy)butan-1-amine
CID 79436772
1-[3-(chloromethyl)pentoxy]-4-methoxybenzene
CID 66036581
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
CID 79419088
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
[3-chloro-2-(2-methylphenyl)propyl]-trimethylsilane
CID 106324212
2-[3-chloro-2-(2-methylphenyl)propyl]-1-methoxy-4-methylbenzene
CID 79418764

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene?
The IUPAC name of 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene (CID 79424449) is 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene is COc1ccc(OCCC(CCl)c2ccccc2C)cc1.
What is the InChIKey of 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene?
The InChIKey is VDXUMBGGXSAMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-14-5-3-4-6-18(14)15(13-19)11-12-21-17-9-7-16(20-2)8-10-17/h3-10,15H,11-13H2,1-2H3.
What are the key properties of 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene?
1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene has a molecular weight of 304.82 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene is sourced from PubChem (CID 79424449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).