4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol

C18H17BrO2 — CID 82806536

IUPAC4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCc2cccc(Br)c2)cc1
InChIInChI=1S/C18H17BrO2/c19-18-6-3-5-17(12-18)14-21-13-16-9-7-15(8-10-16)4-1-2-11-20/h3,5-10,12,20H,2,11,13-14H2
InChIKeyDDGQVHCRIHKXOT-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.90
Rot. Bonds5

About 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol

4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol (PubChem CID 82806536) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
PubChem CID82806536
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCc2cccc(Br)c2)cc1
InChIInChI=1S/C18H17BrO2/c19-18-6-3-5-17(12-18)14-21-13-16-9-7-15(8-10-16)4-1-2-11-20/h3,5-10,12,20H,2,11,13-14H2
InChIKeyDDGQVHCRIHKXOT-UHFFFAOYSA-N
XLogP3.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
CID 82806535
4-[4-(2-ethoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 54970249
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
CID 82788667
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 62383035
N-[[4-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-2-amine
CID 82807557
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79700478

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol (CID 82806536) is 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(COCc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
The InChIKey is DDGQVHCRIHKXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c19-18-6-3-5-17(12-18)14-21-13-16-9-7-15(8-10-16)4-1-2-11-20/h3,5-10,12,20H,2,11,13-14H2.
What are the key properties of 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol has a molecular weight of 345.24 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).