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

C18H17BrO2 — CID 82806535

IUPAC4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(COCc2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrO2/c19-18-9-4-8-17(12-18)14-21-13-16-7-3-6-15(11-16)5-1-2-10-20/h3-4,6-9,11-12,20H,2,10,13-14H2
InChIKeyKEQSMVLHJWDMCS-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.90
Rot. Bonds5

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

4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol (PubChem CID 82806535) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
PubChem CID82806535
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(COCc2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrO2/c19-18-9-4-8-17(12-18)14-21-13-16-7-3-6-15(11-16)5-1-2-10-20/h3-4,6-9,11-12,20H,2,10,13-14H2
InChIKeyKEQSMVLHJWDMCS-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-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
CID 82806536
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
CID 82788667
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
1-bromo-3-(4-fluorobut-1-ynyl)benzene
CID 57435876
1-bromo-3-(propoxymethyl)benzene
CID 57057286
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
(3-pent-1-ynylphenyl)methanol
CID 11159609
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol (CID 82806535) is 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(COCc2cccc(Br)c2)c1.
What is the InChIKey of 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
The InChIKey is KEQSMVLHJWDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c19-18-9-4-8-17(12-18)14-21-13-16-7-3-6-15(11-16)5-1-2-10-20/h3-4,6-9,11-12,20H,2,10,13-14H2.
What are the key properties of 4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol?
4-[3-[(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-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82806535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).