1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene

C23H22O5 — CID 11132771

IUPAC1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
SMILESCOc1cc(OC)c2c(OC)cc(C#Cc3ccccc3)c(OC)c2c1OC
InChIInChI=1S/C23H22O5/c1-24-17-13-16(12-11-15-9-7-6-8-10-15)22(27-4)21-20(17)18(25-2)14-19(26-3)23(21)28-5/h6-10,13-14H,1-5H3
InChIKeySMSKYXNOOVLEHU-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.28
Rot. Bonds5

About 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene

1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene (PubChem CID 11132771) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
PubChem CID11132771
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
SMILESCOc1cc(OC)c2c(OC)cc(C#Cc3ccccc3)c(OC)c2c1OC
InChIInChI=1S/C23H22O5/c1-24-17-13-16(12-11-15-9-7-6-8-10-15)22(27-4)21-20(17)18(25-2)14-19(26-3)23(21)28-5/h6-10,13-14H,1-5H3
InChIKeySMSKYXNOOVLEHU-UHFFFAOYSA-N
XLogP4.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
2-bromo-1,4,5,7,8-pentamethoxynaphthalene
CID 139206863
2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate
CID 19867845
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
CID 139963203
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one
CID 45028146
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene?
The IUPAC name of 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene (CID 11132771) is 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene.
What is the SMILES notation for 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene?
The canonical SMILES for 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene is COc1cc(OC)c2c(OC)cc(C#Cc3ccccc3)c(OC)c2c1OC.
What is the InChIKey of 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene?
The InChIKey is SMSKYXNOOVLEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-24-17-13-16(12-11-15-9-7-6-8-10-15)22(27-4)21-20(17)18(25-2)14-19(26-3)23(21)28-5/h6-10,13-14H,1-5H3.
What are the key properties of 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene?
1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene has a molecular weight of 378.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene is sourced from PubChem (CID 11132771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).