1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene

C20H25Cl — CID 63431573

IUPAC1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene
SMILESCc1cccc(C(Cl)c2ccc(C(C)C)cc2C(C)C)c1
InChIInChI=1S/C20H25Cl/c1-13(2)16-9-10-18(19(12-16)14(3)4)20(21)17-8-6-7-15(5)11-17/h6-14,20H,1-5H3
InChIKeyRRTOVQSYLDVKKD-UHFFFAOYSA-N
MW300.87 g/mol
LogP6.57
Rot. Bonds4

About 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene

1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene (PubChem CID 63431573) has the molecular formula C20H25Cl and a molecular weight of 300.87 g/mol. Its IUPAC name is 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene
PubChem CID63431573
Molecular FormulaC20H25Cl
Molecular Weight300.87 g/mol
Exact Mass300.16
IUPAC Name1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene
SMILESCc1cccc(C(Cl)c2ccc(C(C)C)cc2C(C)C)c1
InChIInChI=1S/C20H25Cl/c1-13(2)16-9-10-18(19(12-16)14(3)4)20(21)17-8-6-7-15(5)11-17/h6-14,20H,1-5H3
InChIKeyRRTOVQSYLDVKKD-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.87
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene (CID 63431573) is 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene is Cc1cccc(C(Cl)c2ccc(C(C)C)cc2C(C)C)c1.
What is the InChIKey of 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene?
The InChIKey is RRTOVQSYLDVKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl/c1-13(2)16-9-10-18(19(12-16)14(3)4)20(21)17-8-6-7-15(5)11-17/h6-14,20H,1-5H3.
What are the key properties of 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene?
1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene has a molecular weight of 300.87 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 63431573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).