1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene

C18H21Cl — CID 2776679

IUPAC1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Cl)c2ccccc2)c(C)c1C
InChIInChI=1S/C18H21Cl/c1-11-12(2)14(4)17(15(5)13(11)3)18(19)16-9-7-6-8-10-16/h6-10,18H,1-5H3
InChIKeyBWWSWNDNEGFULM-UHFFFAOYSA-N
MW272.82 g/mol
LogP5.56
Rot. Bonds2

About 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene

1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene (PubChem CID 2776679) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
PubChem CID2776679
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Cl)c2ccccc2)c(C)c1C
InChIInChI=1S/C18H21Cl/c1-11-12(2)14(4)17(15(5)13(11)3)18(19)16-9-7-6-8-10-16/h6-10,18H,1-5H3
InChIKeyBWWSWNDNEGFULM-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
1,2,3,4,5-pentamethyl-6-(1-phenylethyl)benzene
CID 54426646
(2,3,4,5,6-pentamethylphenyl)-phenylmethanol
CID 2803280
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
1-[chloro(phenyl)methyl]-2,3-dimethylbenzene
CID 13105628
3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
CID 55200404
4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran
CID 114822406
[(1R)-1-chloroethyl]benzene
CID 642190
3-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433601
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
dichloromethylbenzene
CID 7411
4-[chloro(phenyl)methyl]benzenethiol
CID 174948227

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene (CID 2776679) is 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C(Cl)c2ccccc2)c(C)c1C.
What is the InChIKey of 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The InChIKey is BWWSWNDNEGFULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-11-12(2)14(4)17(15(5)13(11)3)18(19)16-9-7-6-8-10-16/h6-10,18H,1-5H3.
What are the key properties of 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene has a molecular weight of 272.82 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 2776679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).