1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one

C34H48Br2O2 — CID 69436336

IUPAC1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
SMILESCCCCCCCCCCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1C(=O)CCCCCCCCCC
InChIInChI=1S/C34H48Br2O2/c1-3-5-7-9-11-13-15-17-19-33(37)31-25-27(35)21-23-29(31)30-24-22-28(36)26-32(30)34(38)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyNLIPTSIWUSCNBW-UHFFFAOYSA-N
MW648.56 g/mol
LogP12.31
Rot. Bonds21

About 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one

1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one (PubChem CID 69436336) has the molecular formula C34H48Br2O2 and a molecular weight of 648.56 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one.

Molecular Properties

Compound Name1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
PubChem CID69436336
Molecular FormulaC34H48Br2O2
Molecular Weight648.56 g/mol
Exact Mass646.20
IUPAC Name1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
SMILESCCCCCCCCCCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1C(=O)CCCCCCCCCC
InChIInChI=1S/C34H48Br2O2/c1-3-5-7-9-11-13-15-17-19-33(37)31-25-27(35)21-23-29(31)30-24-22-28(36)26-32(30)34(38)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyNLIPTSIWUSCNBW-UHFFFAOYSA-N
XLogP12.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.56
LogP ≤ 512.31
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-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(6-bromo-1H-indol-2-yl)hexan-1-one
CID 158524896
1-(2,5-diethylphenyl)decan-1-one
CID 65448938
1-(2-bromofuran-3-yl)decan-1-one
CID 106856594
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one?
The IUPAC name of 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one (CID 69436336) is 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one.
What is the SMILES notation for 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one?
The canonical SMILES for 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one is CCCCCCCCCCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1C(=O)CCCCCCCCCC.
What is the InChIKey of 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one?
The InChIKey is NLIPTSIWUSCNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48Br2O2/c1-3-5-7-9-11-13-15-17-19-33(37)31-25-27(35)21-23-29(31)30-24-22-28(36)26-32(30)34(38)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one?
1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one has a molecular weight of 648.56 g/mol, XLogP of 12.31, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one is sourced from PubChem (CID 69436336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).