2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one

C17H14Br2O2 — CID 67004794

IUPAC2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
SMILESO=C1c2ccc(OCc3ccccc3)cc2CCC1(Br)Br
InChIInChI=1S/C17H14Br2O2/c18-17(19)9-8-13-10-14(6-7-15(13)16(17)20)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyVZWWKDNNYFCVJP-UHFFFAOYSA-N
MW410.11 g/mol
LogP4.88
Rot. Bonds3

About 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one

2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one (PubChem CID 67004794) has the molecular formula C17H14Br2O2 and a molecular weight of 410.11 g/mol. Its IUPAC name is 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
PubChem CID67004794
Molecular FormulaC17H14Br2O2
Molecular Weight410.11 g/mol
Exact Mass407.94
IUPAC Name2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
SMILESO=C1c2ccc(OCc3ccccc3)cc2CCC1(Br)Br
InChIInChI=1S/C17H14Br2O2/c18-17(19)9-8-13-10-14(6-7-15(13)16(17)20)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyVZWWKDNNYFCVJP-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 54.88
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 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one (CID 67004794) is 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one is O=C1c2ccc(OCc3ccccc3)cc2CCC1(Br)Br.
What is the InChIKey of 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is VZWWKDNNYFCVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O2/c18-17(19)9-8-13-10-14(6-7-15(13)16(17)20)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 410.11 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 67004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).