1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene

C18H20Cl2O — CID 63431471

IUPAC1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(Cl)cc2OC)cc1
InChIInChI=1S/C18H20Cl2O/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-11-10-15(19)12-17(16)21-2/h6-12,18H,3-5H2,1-2H3
InChIKeyMRNYZEASLFXTKV-UHFFFAOYSA-N
MW323.26 g/mol
LogP6.02
Rot. Bonds6

About 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene

1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene (PubChem CID 63431471) has the molecular formula C18H20Cl2O and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
PubChem CID63431471
Molecular FormulaC18H20Cl2O
Molecular Weight323.26 g/mol
Exact Mass322.09
IUPAC Name1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(Cl)cc2OC)cc1
InChIInChI=1S/C18H20Cl2O/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-11-10-15(19)12-17(16)21-2/h6-12,18H,3-5H2,1-2H3
InChIKeyMRNYZEASLFXTKV-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 56.02
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

4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
CID 63430663
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
CID 79756900
4-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methoxybenzene
CID 63432686
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
1-bromo-4-chloro-2-[chloro-(4-propylphenyl)methyl]benzene
CID 114027818
6-[chloro-(4-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63430805
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
2-[chloro-(4-propylphenyl)methyl]-1,4-dimethoxybenzene
CID 63432243
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene?
The IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene (CID 63431471) is 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene.
What is the SMILES notation for 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene?
The canonical SMILES for 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene is CCCCc1ccc(C(Cl)c2ccc(Cl)cc2OC)cc1.
What is the InChIKey of 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene?
The InChIKey is MRNYZEASLFXTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-11-10-15(19)12-17(16)21-2/h6-12,18H,3-5H2,1-2H3.
What are the key properties of 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene?
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene has a molecular weight of 323.26 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene is sourced from PubChem (CID 63431471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).