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

C17H16BrClO2 — CID 63711003

IUPAC4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(C(Br)C2CCOc3ccccc32)cc1Cl
InChIInChI=1S/C17H16BrClO2/c1-20-16-7-6-11(10-14(16)19)17(18)13-8-9-21-15-5-3-2-4-12(13)15/h2-7,10,13,17H,8-9H2,1H3
InChIKeyNLXNWHHLRGCSQH-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.35
Rot. Bonds3

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

4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 63711003) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID63711003
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(C(Br)C2CCOc3ccccc32)cc1Cl
InChIInChI=1S/C17H16BrClO2/c1-20-16-7-6-11(10-14(16)19)17(18)13-8-9-21-15-5-3-2-4-12(13)15/h2-7,10,13,17H,8-9H2,1H3
InChIKeyNLXNWHHLRGCSQH-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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Related Compounds

3-[3-(3-chlorophenyl)propyl]-3,4-dihydro-2H-chromene
CID 137654412
3-Chloro-4-ethoxyneophyl 3-phenoxybenzyl ether
CID 3067183
4-(Bromomethyl)-2-chloro-1-ethoxybenzene
CID 55207664
4-chloro-6H-benzo[c]chromene
CID 71560759
1-[Bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 19899569
1-[Bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
CID 57217908
2-Chloro-1-[(3-fluorophenyl)methoxy]-4-propan-2-ylbenzene
CID 57590560
3-Chloro-1-[4-(4-ethenylcyclohexyl)phenyl]-4-ethoxy-2-fluorobenzene
CID 57793004
2-Chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 57793033
1-Butoxy-2-chloro-4-[4-(4-ethylcyclohexyl)phenyl]-3-fluorobenzene
CID 57793086
2-Chloro-1-ethoxy-3-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 57793122
2-Chloro-3-fluoro-1-[(4-pentylphenyl)methoxy]-4-[4-(propoxymethyl)cyclohexyl]benzene
CID 57793134

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene (CID 63711003) is 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene is COc1ccc(C(Br)C2CCOc3ccccc32)cc1Cl.
What is the InChIKey of 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is NLXNWHHLRGCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-20-16-7-6-11(10-14(16)19)17(18)13-8-9-21-15-5-3-2-4-12(13)15/h2-7,10,13,17H,8-9H2,1H3.
What are the key properties of 4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
4-[bromo-(3-chloro-4-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-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 63711003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).