2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene

C27H22O — CID 23630546

IUPAC2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene
SMILESC#CCCc1ccc(OC)cc1C#Cc1c(CCC#C)ccc2ccccc12
InChIInChI=1S/C27H22O/c1-4-6-10-21-16-18-25(28-3)20-24(21)17-19-27-22(11-7-5-2)14-15-23-12-8-9-13-26(23)27/h1-2,8-9,12-16,18,20H,6-7,10-11H2,3H3
InChIKeyXNHJXUFZJONMQF-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.38
Rot. Bonds5

About 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene

2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene (PubChem CID 23630546) has the molecular formula C27H22O and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene
PubChem CID23630546
Molecular FormulaC27H22O
Molecular Weight362.47 g/mol
Exact Mass362.17
IUPAC Name2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene
SMILESC#CCCc1ccc(OC)cc1C#Cc1c(CCC#C)ccc2ccccc12
InChIInChI=1S/C27H22O/c1-4-6-10-21-16-18-25(28-3)20-24(21)17-19-27-22(11-7-5-2)14-15-23-12-8-9-13-26(23)27/h1-2,8-9,12-16,18,20H,6-7,10-11H2,3H3
InChIKeyXNHJXUFZJONMQF-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
CID 131997735
1-hepta-1,6-diynyl-2-methoxynaphthalene
CID 46845898
1-hex-5-ynyl-4-methoxy-2-methylbenzene
CID 86231947
2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
CID 169485688
anisole;ethane;2-methoxynaphthalene;propane
CID 158674412
(2-but-3-ynoxy-5-methoxyphenyl)methanol
CID 43268037
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
1,2-dibenzyl-7-methoxynaphthalene
CID 174540478
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2-methoxy-6-phenylnaphthalene
CID 11253308
but-1-yne;1-methoxy-4-methylbenzene;toluene
CID 161112740

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene?
The IUPAC name of 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene (CID 23630546) is 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene is C#CCCc1ccc(OC)cc1C#Cc1c(CCC#C)ccc2ccccc12.
What is the InChIKey of 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene?
The InChIKey is XNHJXUFZJONMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O/c1-4-6-10-21-16-18-25(28-3)20-24(21)17-19-27-22(11-7-5-2)14-15-23-12-8-9-13-26(23)27/h1-2,8-9,12-16,18,20H,6-7,10-11H2,3H3.
What are the key properties of 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene?
2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene has a molecular weight of 362.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-[2-(2-but-3-ynyl-5-methoxyphenyl)ethynyl]naphthalene is sourced from PubChem (CID 23630546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).