2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one

C27H24O3 — CID 102033873

IUPAC2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(OC)c(CC2(C#Cc3ccccc3)CCc3ccccc3C2=O)c1
InChIInChI=1S/C27H24O3/c1-29-23-12-13-25(30-2)22(18-23)19-27(16-14-20-8-4-3-5-9-20)17-15-21-10-6-7-11-24(21)26(27)28/h3-13,18H,15,17,19H2,1-2H3
InChIKeyIBNWSDBPNOGKAJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.11
Rot. Bonds4

About 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one

2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one (PubChem CID 102033873) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
PubChem CID102033873
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(OC)c(CC2(C#Cc3ccccc3)CCc3ccccc3C2=O)c1
InChIInChI=1S/C27H24O3/c1-29-23-12-13-25(30-2)22(18-23)19-27(16-14-20-8-4-3-5-9-20)17-15-21-10-6-7-11-24(21)26(27)28/h3-13,18H,15,17,19H2,1-2H3
InChIKeyIBNWSDBPNOGKAJ-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one 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

6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872
1-[1-[(2,5-dimethoxyphenyl)methyl]cyclopropyl]ethanone
CID 95450370
1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235899
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
2-(3,4-dimethoxyphenyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 101455573
2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one
CID 617857
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
3'-[(2,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 17407869
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
1-(2,5-dimethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 62800508
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077
(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
CID 95797071

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one (CID 102033873) is 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one is COc1ccc(OC)c(CC2(C#Cc3ccccc3)CCc3ccccc3C2=O)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
The InChIKey is IBNWSDBPNOGKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c1-29-23-12-13-25(30-2)22(18-23)19-27(16-14-20-8-4-3-5-9-20)17-15-21-10-6-7-11-24(21)26(27)28/h3-13,18H,15,17,19H2,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one has a molecular weight of 396.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 102033873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).