methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate

C24H23NO3 — CID 176587072

IUPACmethyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate
SMILESCCCCCOc1ccc(C#Cc2ccc3cc(C(=O)OC)ccc3c2)nc1
InChIInChI=1S/C24H23NO3/c1-3-4-5-14-28-23-13-12-22(25-17-23)11-7-18-6-8-20-16-21(24(26)27-2)10-9-19(20)15-18/h6,8-10,12-13,15-17H,3-5,14H2,1-2H3
InChIKeyWRUPKUXUGZIFEW-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.99
Rot. Bonds6

About methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate

methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate (PubChem CID 176587072) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate
PubChem CID176587072
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Namemethyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate
SMILESCCCCCOc1ccc(C#Cc2ccc3cc(C(=O)OC)ccc3c2)nc1
InChIInChI=1S/C24H23NO3/c1-3-4-5-14-28-23-13-12-22(25-17-23)11-7-18-6-8-20-16-21(24(26)27-2)10-9-19(20)15-18/h6,8-10,12-13,15-17H,3-5,14H2,1-2H3
InChIKeyWRUPKUXUGZIFEW-UHFFFAOYSA-N
XLogP4.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587058
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate (CID 176587072) is methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate is CCCCCOc1ccc(C#Cc2ccc3cc(C(=O)OC)ccc3c2)nc1.
What is the InChIKey of methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate?
The InChIKey is WRUPKUXUGZIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-3-4-5-14-28-23-13-12-22(25-17-23)11-7-18-6-8-20-16-21(24(26)27-2)10-9-19(20)15-18/h6,8-10,12-13,15-17H,3-5,14H2,1-2H3.
What are the key properties of methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate?
methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate is sourced from PubChem (CID 176587072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).