5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene

C16H17BrO3 — CID 61083701

IUPAC5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(C(Br)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C16H17BrO3/c1-18-13-9-12(10-14(19-2)16(13)20-3)15(17)11-7-5-4-6-8-11/h4-10,15H,1-3H3
InChIKeyDPGJTHZNNIGDLV-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.20
Rot. Bonds5

About 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene

5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene (PubChem CID 61083701) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene
PubChem CID61083701
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(C(Br)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C16H17BrO3/c1-18-13-9-12(10-14(19-2)16(13)20-3)15(17)11-7-5-4-6-8-11/h4-10,15H,1-3H3
InChIKeyDPGJTHZNNIGDLV-UHFFFAOYSA-N
XLogP4.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.20
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-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene
CID 61096299
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
1,2,3-trimethoxy-5-[(E)-1-phenylbut-2-enyl]benzene
CID 102143626
1-[bromo(phenyl)methyl]-3-methoxy-5-methylbenzene
CID 58027393
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
(4-methoxynaphthalen-2-yl)-phenylmethanol
CID 72942487
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
CID 107980871
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene (CID 61083701) is 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene is COc1cc(C(Br)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene?
The InChIKey is DPGJTHZNNIGDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-18-13-9-12(10-14(19-2)16(13)20-3)15(17)11-7-5-4-6-8-11/h4-10,15H,1-3H3.
What are the key properties of 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene?
5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene has a molecular weight of 337.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 61083701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).