1-(chloromethyl)-4-(4-decoxyphenyl)benzene

C23H31ClO — CID 14794612

IUPAC1-(chloromethyl)-4-(4-decoxyphenyl)benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCl)cc2)cc1
InChIInChI=1S/C23H31ClO/c1-2-3-4-5-6-7-8-9-18-25-23-16-14-22(15-17-23)21-12-10-20(19-24)11-13-21/h10-17H,2-9,18-19H2,1H3
InChIKeyHEFFMWDANSWWBZ-UHFFFAOYSA-N
MW358.95 g/mol
LogP7.61
Rot. Bonds12

About 1-(chloromethyl)-4-(4-decoxyphenyl)benzene

1-(chloromethyl)-4-(4-decoxyphenyl)benzene (PubChem CID 14794612) has the molecular formula C23H31ClO and a molecular weight of 358.95 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(4-decoxyphenyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(4-decoxyphenyl)benzene
PubChem CID14794612
Molecular FormulaC23H31ClO
Molecular Weight358.95 g/mol
Exact Mass358.21
IUPAC Name1-(chloromethyl)-4-(4-decoxyphenyl)benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCl)cc2)cc1
InChIInChI=1S/C23H31ClO/c1-2-3-4-5-6-7-8-9-18-25-23-16-14-22(15-17-23)21-12-10-20(19-24)11-13-21/h10-17H,2-9,18-19H2,1H3
InChIKeyHEFFMWDANSWWBZ-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.95
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
4-(4-heptoxyphenyl)benzenethiol
CID 70387971

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(4-decoxyphenyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-(4-decoxyphenyl)benzene (CID 14794612) is 1-(chloromethyl)-4-(4-decoxyphenyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(4-decoxyphenyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(4-decoxyphenyl)benzene is CCCCCCCCCCOc1ccc(-c2ccc(CCl)cc2)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(4-decoxyphenyl)benzene?
The InChIKey is HEFFMWDANSWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO/c1-2-3-4-5-6-7-8-9-18-25-23-16-14-22(15-17-23)21-12-10-20(19-24)11-13-21/h10-17H,2-9,18-19H2,1H3.
What are the key properties of 1-(chloromethyl)-4-(4-decoxyphenyl)benzene?
1-(chloromethyl)-4-(4-decoxyphenyl)benzene has a molecular weight of 358.95 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(4-decoxyphenyl)benzene is sourced from PubChem (CID 14794612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).