1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene

C23H20O — CID 176508535

IUPAC1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
SMILESC#Cc1ccc(-c2ccc(CC)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C23H20O/c1-3-18-10-13-21(14-11-18)22-15-12-19(4-2)16-23(22)24-17-20-8-6-5-7-9-20/h2,5-16H,3,17H2,1H3
InChIKeyRBUPBWRZKYVUIC-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.48
Rot. Bonds5

About 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene

1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene (PubChem CID 176508535) has the molecular formula C23H20O and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
PubChem CID176508535
Molecular FormulaC23H20O
Molecular Weight312.41 g/mol
Exact Mass312.15
IUPAC Name1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
SMILESC#Cc1ccc(-c2ccc(CC)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C23H20O/c1-3-18-10-13-21(14-11-18)22-15-12-19(4-2)16-23(22)24-17-20-8-6-5-7-9-20/h2,5-16H,3,17H2,1H3
InChIKeyRBUPBWRZKYVUIC-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508542
1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
CID 176508551
2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene
CID 176508541
1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508548
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate
CID 171662673
ethylbenzene;1-ethyl-3-ethynylbenzene;propane
CID 171552337
1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
CID 166643085
4-(4-ethylphenyl)-1-(4-ethynylphenyl)-2-fluorobenzene
CID 140891747
1-[4-(methoxymethoxy)phenyl]-4-(4-methylphenyl)-2-phenylmethoxybenzene
CID 118944139
4-(4-ethylphenyl)-3-phenylbenzonitrile
CID 46864016

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene?
The IUPAC name of 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene (CID 176508535) is 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene.
What is the SMILES notation for 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene?
The canonical SMILES for 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene is C#Cc1ccc(-c2ccc(CC)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene?
The InChIKey is RBUPBWRZKYVUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O/c1-3-18-10-13-21(14-11-18)22-15-12-19(4-2)16-23(22)24-17-20-8-6-5-7-9-20/h2,5-16H,3,17H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene?
1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene has a molecular weight of 312.41 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene is sourced from PubChem (CID 176508535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).