1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene

C16H17ClO3 — CID 61083307

IUPAC1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Cl)c2ccccc2)cc1OC
InChIInChI=1S/C16H17ClO3/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)11-7-5-4-6-8-11/h4-10,16H,1-3H3
InChIKeyIDSRASSEZCZQEI-UHFFFAOYSA-N
MW292.76 g/mol
LogP4.04
Rot. Bonds5

About 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene

1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene (PubChem CID 61083307) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
PubChem CID61083307
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Cl)c2ccccc2)cc1OC
InChIInChI=1S/C16H17ClO3/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)11-7-5-4-6-8-11/h4-10,16H,1-3H3
InChIKeyIDSRASSEZCZQEI-UHFFFAOYSA-N
XLogP4.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(phenyl)methyl]-1,4-dimethoxybenzene
CID 61083516
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene
CID 150862192
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-bromo-2-[(3-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432172
1-chloro-2-[chloro-(3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432995
1-[(4-bromophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63432950
4-[chloro-(2-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 61082755
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methanamine
CID 115811290
1-bromo-2-[chloro-(2-methoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 61084783

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene?
The IUPAC name of 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene (CID 61083307) is 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene is COc1cc(OC)c(C(Cl)c2ccccc2)cc1OC.
What is the InChIKey of 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene?
The InChIKey is IDSRASSEZCZQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)11-7-5-4-6-8-11/h4-10,16H,1-3H3.
What are the key properties of 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene?
1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene has a molecular weight of 292.76 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene is sourced from PubChem (CID 61083307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).