1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one

C17H12BrClO — CID 132549977

IUPAC1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2C1(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12BrClO/c18-17(11-12-5-8-14(19)9-6-12)15-4-2-1-3-13(15)7-10-16(17)20/h1-10H,11H2
InChIKeyHOHLPIFDFGUXDC-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.77
Rot. Bonds2

About 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one

1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one (PubChem CID 132549977) has the molecular formula C17H12BrClO and a molecular weight of 347.64 g/mol. Its IUPAC name is 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one.

Molecular Properties

Compound Name1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one
PubChem CID132549977
Molecular FormulaC17H12BrClO
Molecular Weight347.64 g/mol
Exact Mass345.98
IUPAC Name1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2C1(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12BrClO/c18-17(11-12-5-8-14(19)9-6-12)15-4-2-1-3-13(15)7-10-16(17)20/h1-10H,11H2
InChIKeyHOHLPIFDFGUXDC-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one
CID 132549980
3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one
CID 122371126
5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 72714820
2-[2-(4-chlorophenyl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
CID 130260461
(1S)-1-fluoro-1-phenylnaphthalen-2-one
CID 155930456
1-[1-[(4-chlorophenyl)methyl]cyclopropyl]ethanone
CID 14700145
1-[(4-chlorophenyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 65409313
3-[(4-chlorophenyl)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
CID 132820779
4,4-bis[(4-chlorophenyl)methyl]-1H-naphthalene
CID 10317549
4-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-one
CID 71698156
3-chlorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
CID 130260790
2-chlorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
CID 130260395

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one?
The IUPAC name of 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one (CID 132549977) is 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one.
What is the SMILES notation for 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one?
The canonical SMILES for 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one is O=C1C=Cc2ccccc2C1(Br)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one?
The InChIKey is HOHLPIFDFGUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO/c18-17(11-12-5-8-14(19)9-6-12)15-4-2-1-3-13(15)7-10-16(17)20/h1-10H,11H2.
What are the key properties of 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one?
1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one has a molecular weight of 347.64 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one is sourced from PubChem (CID 132549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).