methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate

C17H16O3 — CID 102479006

IUPACmethyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H16O3/c1-19-16-10-9-14-11-13(7-8-15(14)12-16)5-3-4-6-17(18)20-2/h7-12H,4,6H2,1-2H3
InChIKeyBBPXWIAEHKYQHY-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.15
Rot. Bonds3

About methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate

methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate (PubChem CID 102479006) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
PubChem CID102479006
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H16O3/c1-19-16-10-9-14-11-13(7-8-15(14)12-16)5-3-4-6-17(18)20-2/h7-12H,4,6H2,1-2H3
InChIKeyBBPXWIAEHKYQHY-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
CID 57381830
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982
dimethyl oct-4-ynedioate
CID 10954517
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate
CID 57169540

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate?
The IUPAC name of methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate (CID 102479006) is methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate.
What is the SMILES notation for methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate?
The canonical SMILES for methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate is COC(=O)CCC#Cc1ccc2cc(OC)ccc2c1.
What is the InChIKey of methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate?
The InChIKey is BBPXWIAEHKYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-19-16-10-9-14-11-13(7-8-15(14)12-16)5-3-4-6-17(18)20-2/h7-12H,4,6H2,1-2H3.
What are the key properties of methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate?
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate has a molecular weight of 268.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate is sourced from PubChem (CID 102479006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).