1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol

C21H24O3 — CID 159897530

IUPAC1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol
SMILESC#CCCCOc1ccc(Cc2ccc(OCC(C)O)cc2)cc1
InChIInChI=1S/C21H24O3/c1-3-4-5-14-23-20-10-6-18(7-11-20)15-19-8-12-21(13-9-19)24-16-17(2)22/h1,6-13,17,22H,4-5,14-16H2,2H3
InChIKeyFVFSWMVECDVHJQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.83
Rot. Bonds9

About 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol

1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol (PubChem CID 159897530) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol
PubChem CID159897530
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol
SMILESC#CCCCOc1ccc(Cc2ccc(OCC(C)O)cc2)cc1
InChIInChI=1S/C21H24O3/c1-3-4-5-14-23-20-10-6-18(7-11-20)15-19-8-12-21(13-9-19)24-16-17(2)22/h1,6-13,17,22H,4-5,14-16H2,2H3
InChIKeyFVFSWMVECDVHJQ-UHFFFAOYSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pent-4-ynoxyphenyl)butan-2-ol
CID 113343854
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222
1-[4-[[4-(1-hydroxy-2-methoxyethyl)phenyl]methyl]phenoxy]propan-2-ol
CID 123594321
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
1-[4-[[4-(2,3-difluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159356219
1-[4-(chloromethyl)phenoxy]propan-2-ol
CID 134374781
1-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol;oxet-2-one
CID 68789075
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
1-(4-hex-5-ynoxyphenyl)pentan-3-ol
CID 118434145
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
1-chloro-4-pent-4-ynoxybenzene
CID 15045663

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol (CID 159897530) is 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol is C#CCCCOc1ccc(Cc2ccc(OCC(C)O)cc2)cc1.
What is the InChIKey of 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol?
The InChIKey is FVFSWMVECDVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-4-5-14-23-20-10-6-18(7-11-20)15-19-8-12-21(13-9-19)24-16-17(2)22/h1,6-13,17,22H,4-5,14-16H2,2H3.
What are the key properties of 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol?
1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol has a molecular weight of 324.42 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-pent-4-ynoxyphenyl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 159897530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).