1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene

C18H21ClO — CID 90423215

IUPAC1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
SMILESCCC(Cc1ccc(OCCCl)cc1)c1ccccc1
InChIInChI=1S/C18H21ClO/c1-2-16(17-6-4-3-5-7-17)14-15-8-10-18(11-9-15)20-13-12-19/h3-11,16H,2,12-14H2,1H3
InChIKeyNFXUDGDSECUDAN-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.04
Rot. Bonds7

About 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene

1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene (PubChem CID 90423215) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene.

Molecular Properties

Compound Name1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
PubChem CID90423215
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
SMILESCCC(Cc1ccc(OCCCl)cc1)c1ccccc1
InChIInChI=1S/C18H21ClO/c1-2-16(17-6-4-3-5-7-17)14-15-8-10-18(11-9-15)20-13-12-19/h3-11,16H,2,12-14H2,1H3
InChIKeyNFXUDGDSECUDAN-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
1-phenyl-4-(2-phenylbutyl)benzene
CID 57285163
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
1-ethenyl-4-(2-phenylbutyl)benzene
CID 175031243
4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal
CID 87166242
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
CID 70116294
[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium
CID 71390246
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
CID 20717984
3-[4-(2-ethylhexoxy)phenyl]-2-phenylpropan-1-amine;hydrochloride
CID 19885116
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
azane;pentan-3-ylbenzene
CID 19774895

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene?
The IUPAC name of 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene (CID 90423215) is 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene.
What is the SMILES notation for 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene?
The canonical SMILES for 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene is CCC(Cc1ccc(OCCCl)cc1)c1ccccc1.
What is the InChIKey of 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene?
The InChIKey is NFXUDGDSECUDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-2-16(17-6-4-3-5-7-17)14-15-8-10-18(11-9-15)20-13-12-19/h3-11,16H,2,12-14H2,1H3.
What are the key properties of 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene?
1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene has a molecular weight of 288.82 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene is sourced from PubChem (CID 90423215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).