1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene

C29H22F2O — CID 123676430

IUPAC1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene
SMILESCOc1ccc(C(F)=C(F)c2ccc(C#Cc3ccc(C)cc3C)c3ccccc23)cc1
InChIInChI=1S/C29H22F2O/c1-19-8-9-21(20(2)18-19)10-11-22-14-17-27(26-7-5-4-6-25(22)26)29(31)28(30)23-12-15-24(32-3)16-13-23/h4-9,12-18H,1-3H3
InChIKeyAGMLBYGZVCDWGW-UHFFFAOYSA-N
MW424.49 g/mol
LogP7.63
Rot. Bonds3

About 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene

1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene (PubChem CID 123676430) has the molecular formula C29H22F2O and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene
PubChem CID123676430
Molecular FormulaC29H22F2O
Molecular Weight424.49 g/mol
Exact Mass424.16
IUPAC Name1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene
SMILESCOc1ccc(C(F)=C(F)c2ccc(C#Cc3ccc(C)cc3C)c3ccccc23)cc1
InChIInChI=1S/C29H22F2O/c1-19-8-9-21(20(2)18-19)10-11-22-14-17-27(26-7-5-4-6-25(22)26)29(31)28(30)23-12-15-24(32-3)16-13-23/h4-9,12-18H,1-3H3
InChIKeyAGMLBYGZVCDWGW-UHFFFAOYSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene 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

1,4-bis[2-(4-methylphenyl)ethynyl]naphthalene;2-(cyclohexen-1-yl)-3-fluoro-1,4-bis[2-(4-methylphenyl)ethynyl]benzene;2-(cyclohexen-1-yl)-3-fluoro-1-[2-(4-methoxyphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene;2-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-[2-(4-methylphenyl)ethynyl]benzene;bis(2-methyl-4-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-1-[2-(4-methylphenyl)ethynyl]benzene);2-methyl-1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 163558711
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
4-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-1,2-difluorobenzene
CID 139790694
(4-methoxyphenyl)-(3-methylcarbazol-9-yl)methanone
CID 71534571
2-(4-methoxybenzoyl)-4-methylbenzoic acid
CID 69212990
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
(Z)-2-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950888
(1E,4E)-1,2,4,5-tetrafluoro-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
CID 6037096
2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene
CID 139863205
4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
CID 139790669
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene (CID 123676430) is 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene is COc1ccc(C(F)=C(F)c2ccc(C#Cc3ccc(C)cc3C)c3ccccc23)cc1.
What is the InChIKey of 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene?
The InChIKey is AGMLBYGZVCDWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2O/c1-19-8-9-21(20(2)18-19)10-11-22-14-17-27(26-7-5-4-6-25(22)26)29(31)28(30)23-12-15-24(32-3)16-13-23/h4-9,12-18H,1-3H3.
What are the key properties of 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene?
1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene has a molecular weight of 424.49 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-4-[2-(2,4-dimethylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 123676430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).