1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one

C33H48Br2O3 — CID 150375508

IUPAC1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
SMILESCCCCCCCCOc1ccc(C(CBr)C(=O)C(CBr)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C33H48Br2O3/c1-3-5-7-9-11-13-23-37-29-19-15-27(16-20-29)31(25-34)33(36)32(26-35)28-17-21-30(22-18-28)38-24-14-12-10-8-6-4-2/h15-22,31-32H,3-14,23-26H2,1-2H3
InChIKeyGYPNJWXVBBRFPC-UHFFFAOYSA-N
MW652.55 g/mol
LogP10.39
Rot. Bonds22

About 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one

1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one (PubChem CID 150375508) has the molecular formula C33H48Br2O3 and a molecular weight of 652.55 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
PubChem CID150375508
Molecular FormulaC33H48Br2O3
Molecular Weight652.55 g/mol
Exact Mass650.20
IUPAC Name1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
SMILESCCCCCCCCOc1ccc(C(CBr)C(=O)C(CBr)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C33H48Br2O3/c1-3-5-7-9-11-13-23-37-29-19-15-27(16-20-29)31(25-34)33(36)32(26-35)28-17-21-30(22-18-28)38-24-14-12-10-8-6-4-2/h15-22,31-32H,3-14,23-26H2,1-2H3
InChIKeyGYPNJWXVBBRFPC-UHFFFAOYSA-N
XLogP10.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.55
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
bis(4-octoxyphenyl)methanol
CID 139262063
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1-(4-decoxyphenyl)-1-(hydroxyamino)propan-2-one
CID 57319067
ethane;4-octoxybenzoic acid
CID 144740890
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one (CID 150375508) is 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one is CCCCCCCCOc1ccc(C(CBr)C(=O)C(CBr)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one?
The InChIKey is GYPNJWXVBBRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48Br2O3/c1-3-5-7-9-11-13-23-37-29-19-15-27(16-20-29)31(25-34)33(36)32(26-35)28-17-21-30(22-18-28)38-24-14-12-10-8-6-4-2/h15-22,31-32H,3-14,23-26H2,1-2H3.
What are the key properties of 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one?
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one has a molecular weight of 652.55 g/mol, XLogP of 10.39, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one is sourced from PubChem (CID 150375508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).