6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene

C17H16BrClO2 — CID 63434925

IUPAC6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(C(Cl)c2ccc3c(c2)CCCO3)cc1Br
InChIInChI=1S/C17H16BrClO2/c1-20-16-7-5-13(10-14(16)18)17(19)12-4-6-15-11(9-12)3-2-8-21-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyCASUVJODNFDMQQ-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.11
Rot. Bonds3

About 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene

6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene (PubChem CID 63434925) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
PubChem CID63434925
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(C(Cl)c2ccc3c(c2)CCCO3)cc1Br
InChIInChI=1S/C17H16BrClO2/c1-20-16-7-5-13(10-14(16)18)17(19)12-4-6-15-11(9-12)3-2-8-21-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyCASUVJODNFDMQQ-UHFFFAOYSA-N
XLogP5.11
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 ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61085686
6-[chloro-(2-methoxy-5-methylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435190
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915
6-[chloro-(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434966
6-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 107957741
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
6-[1-(3-ethyl-4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene
CID 145129554
6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 103210760
6-[chloro(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61084871
6-[chloro-(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435187
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
5-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430140

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene (CID 63434925) is 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene is COc1ccc(C(Cl)c2ccc3c(c2)CCCO3)cc1Br.
What is the InChIKey of 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene?
The InChIKey is CASUVJODNFDMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-20-16-7-5-13(10-14(16)18)17(19)12-4-6-15-11(9-12)3-2-8-21-15/h4-7,9-10,17H,2-3,8H2,1H3.
What are the key properties of 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene?
6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene has a molecular weight of 367.67 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 63434925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).