2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione

C24H14O2 — CID 11588034

IUPAC2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione
SMILESO=C1C(C#Cc2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C24H14O2/c25-23-19-13-7-8-14-20(19)24(26)22(18-11-5-2-6-12-18)21(23)16-15-17-9-3-1-4-10-17/h1-14H
InChIKeyHHGMXIVMPZBSET-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.57
Rot. Bonds1

About 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione

2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione (PubChem CID 11588034) has the molecular formula C24H14O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione
PubChem CID11588034
Molecular FormulaC24H14O2
Molecular Weight334.37 g/mol
Exact Mass334.10
IUPAC Name2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione
SMILESO=C1C(C#Cc2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C24H14O2/c25-23-19-13-7-8-14-20(19)24(26)22(18-11-5-2-6-12-18)21(23)16-15-17-9-3-1-4-10-17/h1-14H
InChIKeyHHGMXIVMPZBSET-UHFFFAOYSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione 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

2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
3-[3-[3-oxo-2,4-diphenyl-5-[3-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]-2,5-diphenyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 71210162
2-methyl-3-phenylinden-1-one
CID 2750462
3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 59731101
3-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 158101422
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4-phenyl-2-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 161273289
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 88904931
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione?
The IUPAC name of 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione (CID 11588034) is 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione?
The canonical SMILES for 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione is O=C1C(C#Cc2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione?
The InChIKey is HHGMXIVMPZBSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2/c25-23-19-13-7-8-14-20(19)24(26)22(18-11-5-2-6-12-18)21(23)16-15-17-9-3-1-4-10-17/h1-14H.
What are the key properties of 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione?
2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione has a molecular weight of 334.37 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione is sourced from PubChem (CID 11588034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).