1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene

C23H31ClO — CID 18177604

IUPAC1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
SMILESCC(C)CCCC(C)CCOc1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C23H31ClO/c1-18(2)7-6-8-19(3)15-16-25-22-13-11-20(12-14-22)23-10-5-4-9-21(23)17-24/h4-5,9-14,18-19H,6-8,15-17H2,1-3H3
InChIKeyUCKFWVBOHDVTQE-UHFFFAOYSA-N
MW358.95 g/mol
LogP7.32
Rot. Bonds10

About 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene

1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene (PubChem CID 18177604) has the molecular formula C23H31ClO and a molecular weight of 358.95 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
PubChem CID18177604
Molecular FormulaC23H31ClO
Molecular Weight358.95 g/mol
Exact Mass358.21
IUPAC Name1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
SMILESCC(C)CCCC(C)CCOc1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C23H31ClO/c1-18(2)7-6-8-19(3)15-16-25-22-13-11-20(12-14-22)23-10-5-4-9-21(23)17-24/h4-5,9-14,18-19H,6-8,15-17H2,1-3H3
InChIKeyUCKFWVBOHDVTQE-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.95
LogP ≤ 57.32
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

1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
CID 101132729
1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene
CID 162767507
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
[3-[4-(3,7-dimethyloctoxy)phenyl]-4-(phosphanylmethyl)phenyl]-methylphosphane
CID 88589671
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
CID 102039293
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
CID 141048785
3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
CID 15487025
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene?
The IUPAC name of 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene (CID 18177604) is 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene?
The canonical SMILES for 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene is CC(C)CCCC(C)CCOc1ccc(-c2ccccc2CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene?
The InChIKey is UCKFWVBOHDVTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO/c1-18(2)7-6-8-19(3)15-16-25-22-13-11-20(12-14-22)23-10-5-4-9-21(23)17-24/h4-5,9-14,18-19H,6-8,15-17H2,1-3H3.
What are the key properties of 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene?
1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene has a molecular weight of 358.95 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene is sourced from PubChem (CID 18177604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).