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

C17H14BrIO2 — CID 134269995

IUPAC5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OCc3cc(I)ccc3Br)cccc21
InChIInChI=1S/C17H14BrIO2/c18-15-8-7-12(19)9-11(15)10-21-17-6-2-3-13-14(17)4-1-5-16(13)20/h2-3,6-9H,1,4-5,10H2
InChIKeySIOQZGTVZSRLMT-UHFFFAOYSA-N
MW457.11 g/mol
LogP5.15
Rot. Bonds3

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

5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 134269995) has the molecular formula C17H14BrIO2 and a molecular weight of 457.11 g/mol. Its IUPAC name is 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID134269995
Molecular FormulaC17H14BrIO2
Molecular Weight457.11 g/mol
Exact Mass455.92
IUPAC Name5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OCc3cc(I)ccc3Br)cccc21
InChIInChI=1S/C17H14BrIO2/c18-15-8-7-12(19)9-11(15)10-21-17-6-2-3-13-14(17)4-1-5-16(13)20/h2-3,6-9H,1,4-5,10H2
InChIKeySIOQZGTVZSRLMT-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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 134269995) is 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c(OCc3cc(I)ccc3Br)cccc21.
What is the InChIKey of 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SIOQZGTVZSRLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrIO2/c18-15-8-7-12(19)9-11(15)10-21-17-6-2-3-13-14(17)4-1-5-16(13)20/h2-3,6-9H,1,4-5,10H2.
What are the key properties of 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[(2-bromo-5-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 5-[(2-bromo-5-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 134269995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).