7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one

C17H14BrIO2 — CID 118573502

IUPAC7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(OCc3cc(Br)ccc3I)cc21
InChIInChI=1S/C17H14BrIO2/c18-13-5-7-16(19)12(8-13)10-21-14-6-4-11-2-1-3-17(20)15(11)9-14/h4-9H,1-3,10H2
InChIKeyZNGMJMJLZXVRFS-UHFFFAOYSA-N
MW457.11 g/mol
LogP5.15
Rot. Bonds3

About 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one

7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 118573502) has the molecular formula C17H14BrIO2 and a molecular weight of 457.11 g/mol. Its IUPAC name is 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID118573502
Molecular FormulaC17H14BrIO2
Molecular Weight457.11 g/mol
Exact Mass455.92
IUPAC Name7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(OCc3cc(Br)ccc3I)cc21
InChIInChI=1S/C17H14BrIO2/c18-13-5-7-16(19)12(8-13)10-21-14-6-4-11-2-1-3-17(20)15(11)9-14/h4-9H,1-3,10H2
InChIKeyZNGMJMJLZXVRFS-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.11
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18973211
[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate
CID 159623550
7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane
CID 161254568
7-[(1-methylpyrazol-3-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114090592
7-(2-propan-2-yloxyethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114090636
5-[(2-bromophenyl)methoxy]-2,3-dihydro-1H-indene
CID 60644006
6-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114849263
2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208005
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62730603
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
6-(ethoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65369803

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 118573502) is 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2ccc(OCc3cc(Br)ccc3I)cc21.
What is the InChIKey of 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZNGMJMJLZXVRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrIO2/c18-13-5-7-16(19)12(8-13)10-21-14-6-4-11-2-1-3-17(20)15(11)9-14/h4-9H,1-3,10H2.
What are the key properties of 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 457.11 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 118573502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).