1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol

C25H27BrO3 — CID 19382498

IUPAC1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol
SMILESOC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H27BrO3/c26-22-12-16-24(17-13-22)29-19-5-18-28-23-14-10-21(11-15-23)25(27)9-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,27H,4-5,8-9,18-19H2
InChIKeyBVBQFTBRGKAAFD-UHFFFAOYSA-N
MW455.39 g/mol
LogP6.35
Rot. Bonds11

About 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol

1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol (PubChem CID 19382498) has the molecular formula C25H27BrO3 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol.

Molecular Properties

Compound Name1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol
PubChem CID19382498
Molecular FormulaC25H27BrO3
Molecular Weight455.39 g/mol
Exact Mass454.11
IUPAC Name1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol
SMILESOC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H27BrO3/c26-22-12-16-24(17-13-22)29-19-5-18-28-23-14-10-21(11-15-23)25(27)9-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,27H,4-5,8-9,18-19H2
InChIKeyBVBQFTBRGKAAFD-UHFFFAOYSA-N
XLogP6.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
3-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 62795595
dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate
CID 157345780
1-(3,5-dibromophenyl)-4-phenylbutan-1-ol
CID 107978286
3-phenoxy-1-(4-propylphenyl)propan-1-ol
CID 62802067
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol
CID 3677413
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
(2S)-2-[(2S)-2-hydroxy-2-[4-(4-phenylmethoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 57129437
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol?
The IUPAC name of 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol (CID 19382498) is 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol.
What is the SMILES notation for 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol?
The canonical SMILES for 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol is OC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol?
The InChIKey is BVBQFTBRGKAAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO3/c26-22-12-16-24(17-13-22)29-19-5-18-28-23-14-10-21(11-15-23)25(27)9-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,27H,4-5,8-9,18-19H2.
What are the key properties of 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol?
1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol has a molecular weight of 455.39 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol is sourced from PubChem (CID 19382498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).