1-[4-(4-bromobenzoyl)phenyl]nonan-1-one

C22H25BrO2 — CID 158169375

IUPAC1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrO2/c1-2-3-4-5-6-7-8-21(24)17-9-11-18(12-10-17)22(25)19-13-15-20(23)16-14-19/h9-16H,2-8H2,1H3
InChIKeyJUBUACDPQQJZSZ-UHFFFAOYSA-N
MW401.34 g/mol
LogP6.61
Rot. Bonds10

About 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one

1-[4-(4-bromobenzoyl)phenyl]nonan-1-one (PubChem CID 158169375) has the molecular formula C22H25BrO2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
PubChem CID158169375
Molecular FormulaC22H25BrO2
Molecular Weight401.34 g/mol
Exact Mass400.10
IUPAC Name1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrO2/c1-2-3-4-5-6-7-8-21(24)17-9-11-18(12-10-17)22(25)19-13-15-20(23)16-14-19/h9-16H,2-8H2,1H3
InChIKeyJUBUACDPQQJZSZ-UHFFFAOYSA-N
XLogP6.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
(1R)-1-(4-bromophenyl)hexan-1-ol;1-(4-bromophenyl)hexan-1-one
CID 159543054
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one
CID 159323188
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-(3-bromophenyl)dodecan-1-one
CID 146009457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one?
The IUPAC name of 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one (CID 158169375) is 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one.
What is the SMILES notation for 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one?
The canonical SMILES for 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one is CCCCCCCCC(=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one?
The InChIKey is JUBUACDPQQJZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO2/c1-2-3-4-5-6-7-8-21(24)17-9-11-18(12-10-17)22(25)19-13-15-20(23)16-14-19/h9-16H,2-8H2,1H3.
What are the key properties of 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one?
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one has a molecular weight of 401.34 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobenzoyl)phenyl]nonan-1-one is sourced from PubChem (CID 158169375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).