2-[1-(4-methoxyphenyl)hept-2-ynyl]furan

C18H20O2 — CID 102450474

IUPAC2-[1-(4-methoxyphenyl)hept-2-ynyl]furan
SMILESCCCCC#CC(c1ccc(OC)cc1)c1ccco1
InChIInChI=1S/C18H20O2/c1-3-4-5-6-8-17(18-9-7-14-20-18)15-10-12-16(19-2)13-11-15/h7,9-14,17H,3-5H2,1-2H3
InChIKeySAHIQCNAHZQZQO-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.61
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan

2-[1-(4-methoxyphenyl)hept-2-ynyl]furan (PubChem CID 102450474) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)hept-2-ynyl]furan
PubChem CID102450474
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-[1-(4-methoxyphenyl)hept-2-ynyl]furan
SMILESCCCCC#CC(c1ccc(OC)cc1)c1ccco1
InChIInChI=1S/C18H20O2/c1-3-4-5-6-8-17(18-9-7-14-20-18)15-10-12-16(19-2)13-11-15/h7,9-14,17H,3-5H2,1-2H3
InChIKeySAHIQCNAHZQZQO-UHFFFAOYSA-N
XLogP4.61
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
1-[1-(4-methoxyphenyl)oct-2-ynyl]naphthalen-2-ol
CID 101438208
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
(1S)-N-[1-(furan-2-yl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81371559
4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
CID 122206072
4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline
CID 141484902
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
N-[furan-2-yl-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 43495568
N-[(2-bromo-4-methoxyphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 54920080
(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol
CID 101412125
1-(furan-2-yl)-N'-[1-(4-methoxyphenyl)ethyl]-N,N-dimethylethane-1,2-diamine
CID 43202375
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan?
The IUPAC name of 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan (CID 102450474) is 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan?
The canonical SMILES for 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan is CCCCC#CC(c1ccc(OC)cc1)c1ccco1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan?
The InChIKey is SAHIQCNAHZQZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-4-5-6-8-17(18-9-7-14-20-18)15-10-12-16(19-2)13-11-15/h7,9-14,17H,3-5H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan?
2-[1-(4-methoxyphenyl)hept-2-ynyl]furan has a molecular weight of 268.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)hept-2-ynyl]furan is sourced from PubChem (CID 102450474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).