1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile

C24H23NO — CID 139659265

IUPAC1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile
SMILESCCCCCc1ccc(C#Cc2ccc3c(c2)CCC(C#N)C3=O)cc1
InChIInChI=1S/C24H23NO/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-15-23-21(16-20)13-14-22(17-25)24(23)26/h6-9,12,15-16,22H,2-5,13-14H2,1H3
InChIKeyALNVTLIDRJROMJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.09
Rot. Bonds4

About 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile

1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile (PubChem CID 139659265) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile
PubChem CID139659265
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile
SMILESCCCCCc1ccc(C#Cc2ccc3c(c2)CCC(C#N)C3=O)cc1
InChIInChI=1S/C24H23NO/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-15-23-21(16-20)13-14-22(17-25)24(23)26/h6-9,12,15-16,22H,2-5,13-14H2,1H3
InChIKeyALNVTLIDRJROMJ-UHFFFAOYSA-N
XLogP5.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
5-octyl-2,3-dihydroinden-1-one
CID 67248522
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene
CID 123401567
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile?
The IUPAC name of 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile (CID 139659265) is 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile.
What is the SMILES notation for 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile?
The canonical SMILES for 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile is CCCCCc1ccc(C#Cc2ccc3c(c2)CCC(C#N)C3=O)cc1.
What is the InChIKey of 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile?
The InChIKey is ALNVTLIDRJROMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-15-23-21(16-20)13-14-22(17-25)24(23)26/h6-9,12,15-16,22H,2-5,13-14H2,1H3.
What are the key properties of 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile?
1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile has a molecular weight of 341.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-[2-(4-pentylphenyl)ethynyl]-3,4-dihydro-2H-naphthalene-2-carbonitrile is sourced from PubChem (CID 139659265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).