1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene

C18H21ClO — CID 63431171

IUPAC1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
SMILESCOc1ccc(C(Cl)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C18H21ClO/c1-13(2)12-14-4-6-15(7-5-14)18(19)16-8-10-17(20-3)11-9-16/h4-11,13,18H,12H2,1-3H3
InChIKeyUDZFNWMMIFBKGF-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.22
Rot. Bonds5

About 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene

1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene (PubChem CID 63431171) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
PubChem CID63431171
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
SMILESCOc1ccc(C(Cl)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C18H21ClO/c1-13(2)12-14-4-6-15(7-5-14)18(19)16-8-10-17(20-3)11-9-16/h4-11,13,18H,12H2,1-3H3
InChIKeyUDZFNWMMIFBKGF-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.22
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-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
1-(4-methoxyphenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 43480574
1-(2-chloro-4-methylpentyl)-4-methoxybenzene
CID 63017578
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
CID 63430663
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one
CID 160668377
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
1-(1-chloro-3-methylbutyl)-4-(2-methylpropyl)benzene
CID 63430577

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene (CID 63431171) is 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene is COc1ccc(C(Cl)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene?
The InChIKey is UDZFNWMMIFBKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-13(2)12-14-4-6-15(7-5-14)18(19)16-8-10-17(20-3)11-9-16/h4-11,13,18H,12H2,1-3H3.
What are the key properties of 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene?
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene has a molecular weight of 288.82 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 63431171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).