1-bromo-2-pentadecyl-4-phenoxybenzene

C27H39BrO — CID 59297150

IUPAC1-bromo-2-pentadecyl-4-phenoxybenzene
SMILESCCCCCCCCCCCCCCCc1cc(Oc2ccccc2)ccc1Br
InChIInChI=1S/C27H39BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-24-23-26(21-22-27(24)28)29-25-19-16-14-17-20-25/h14,16-17,19-23H,2-13,15,18H2,1H3
InChIKeyMXHXMWCHKZBWDW-UHFFFAOYSA-N
MW459.51 g/mol
LogP9.88
Rot. Bonds16

About 1-bromo-2-pentadecyl-4-phenoxybenzene

1-bromo-2-pentadecyl-4-phenoxybenzene (PubChem CID 59297150) has the molecular formula C27H39BrO and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-bromo-2-pentadecyl-4-phenoxybenzene.

Molecular Properties

Compound Name1-bromo-2-pentadecyl-4-phenoxybenzene
PubChem CID59297150
Molecular FormulaC27H39BrO
Molecular Weight459.51 g/mol
Exact Mass458.22
IUPAC Name1-bromo-2-pentadecyl-4-phenoxybenzene
SMILESCCCCCCCCCCCCCCCc1cc(Oc2ccccc2)ccc1Br
InChIInChI=1S/C27H39BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-24-23-26(21-22-27(24)28)29-25-19-16-14-17-20-25/h14,16-17,19-23H,2-13,15,18H2,1H3
InChIKeyMXHXMWCHKZBWDW-UHFFFAOYSA-N
XLogP9.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-pentadecyl-4-phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dihexadecyl-2-phenoxybenzene
CID 101292199
2-butyl-1-(1-methoxyethenyl)-4-phenoxybenzene
CID 155782247
1-pentadecyl-2-phenoxybenzene
CID 101290758
1-bromo-4-phenoxy-2-(phenoxymethyl)benzene
CID 139707476
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
4-bromo-3-hexylphenol
CID 15007737
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
(4-bromo-3-hexylphenyl)-trimethylsilane
CID 59243947
sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-pentadecyl-4-phenoxybenzene?
The IUPAC name of 1-bromo-2-pentadecyl-4-phenoxybenzene (CID 59297150) is 1-bromo-2-pentadecyl-4-phenoxybenzene.
What is the SMILES notation for 1-bromo-2-pentadecyl-4-phenoxybenzene?
The canonical SMILES for 1-bromo-2-pentadecyl-4-phenoxybenzene is CCCCCCCCCCCCCCCc1cc(Oc2ccccc2)ccc1Br.
What is the InChIKey of 1-bromo-2-pentadecyl-4-phenoxybenzene?
The InChIKey is MXHXMWCHKZBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-24-23-26(21-22-27(24)28)29-25-19-16-14-17-20-25/h14,16-17,19-23H,2-13,15,18H2,1H3.
What are the key properties of 1-bromo-2-pentadecyl-4-phenoxybenzene?
1-bromo-2-pentadecyl-4-phenoxybenzene has a molecular weight of 459.51 g/mol, XLogP of 9.88, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-pentadecyl-4-phenoxybenzene is sourced from PubChem (CID 59297150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).