4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene

C17H16BrClO2 — CID 104546474

IUPAC4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(Cl)cc1C(Br)C1CCOc2ccccc21
InChIInChI=1S/C17H16BrClO2/c1-20-15-7-6-11(19)10-14(15)17(18)13-8-9-21-16-5-3-2-4-12(13)16/h2-7,10,13,17H,8-9H2,1H3
InChIKeyPJKQUPVFNQCZTH-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.35
Rot. Bonds3

About 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene

4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 104546474) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID104546474
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(Cl)cc1C(Br)C1CCOc2ccccc21
InChIInChI=1S/C17H16BrClO2/c1-20-15-7-6-11(19)10-14(15)17(18)13-8-9-21-16-5-3-2-4-12(13)16/h2-7,10,13,17H,8-9H2,1H3
InChIKeyPJKQUPVFNQCZTH-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene (CID 104546474) is 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene is COc1ccc(Cl)cc1C(Br)C1CCOc2ccccc21.
What is the InChIKey of 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is PJKQUPVFNQCZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-20-15-7-6-11(19)10-14(15)17(18)13-8-9-21-16-5-3-2-4-12(13)16/h2-7,10,13,17H,8-9H2,1H3.
What are the key properties of 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 367.67 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 104546474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).