2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene

C21H14Cl2O — CID 176508541

IUPAC2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene
SMILESC#Cc1ccc(-c2ccc(Cl)cc2Cl)c(OCc2ccccc2)c1
InChIInChI=1S/C21H14Cl2O/c1-2-15-8-10-19(18-11-9-17(22)13-20(18)23)21(12-15)24-14-16-6-4-3-5-7-16/h1,3-13H,14H2
InChIKeyGIXAFTNFAJSFJY-UHFFFAOYSA-N
MW353.25 g/mol
LogP6.22
Rot. Bonds4

About 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene

2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene (PubChem CID 176508541) has the molecular formula C21H14Cl2O and a molecular weight of 353.25 g/mol. Its IUPAC name is 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene
PubChem CID176508541
Molecular FormulaC21H14Cl2O
Molecular Weight353.25 g/mol
Exact Mass352.04
IUPAC Name2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene
SMILESC#Cc1ccc(-c2ccc(Cl)cc2Cl)c(OCc2ccccc2)c1
InChIInChI=1S/C21H14Cl2O/c1-2-15-8-10-19(18-11-9-17(22)13-20(18)23)21(12-15)24-14-16-6-4-3-5-7-16/h1,3-13H,14H2
InChIKeyGIXAFTNFAJSFJY-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 56.22
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-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508548
1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
CID 176508551
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
1-(2,4-dimethoxyphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508542
1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508535
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
2-(2-bromophenyl)-4-chloro-1-phenylmethoxybenzene
CID 69309413
3-(4-chloro-2-phenylmethoxyphenyl)-2H-furan-5-one
CID 23463125
1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
CID 166643085
2-(bromomethyl)-1,5-dichloro-3-phenylmethoxybenzene
CID 14225535
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
4-(4-chloro-2-fluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686449

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene?
The IUPAC name of 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene (CID 176508541) is 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene is C#Cc1ccc(-c2ccc(Cl)cc2Cl)c(OCc2ccccc2)c1.
What is the InChIKey of 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene?
The InChIKey is GIXAFTNFAJSFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O/c1-2-15-8-10-19(18-11-9-17(22)13-20(18)23)21(12-15)24-14-16-6-4-3-5-7-16/h1,3-13H,14H2.
What are the key properties of 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene?
2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene has a molecular weight of 353.25 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene is sourced from PubChem (CID 176508541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).