1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene

C15H10Cl2O — CID 91757458

IUPAC1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
SMILESC#Cc1cccc(OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C15H10Cl2O/c1-2-11-5-3-6-12(9-11)18-10-13-14(16)7-4-8-15(13)17/h1,3-9H,10H2
InChIKeySSACZTISYMFGEN-UHFFFAOYSA-N
MW277.15 g/mol
LogP4.55
Rot. Bonds3

About 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene

1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene (PubChem CID 91757458) has the molecular formula C15H10Cl2O and a molecular weight of 277.15 g/mol. Its IUPAC name is 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
PubChem CID91757458
Molecular FormulaC15H10Cl2O
Molecular Weight277.15 g/mol
Exact Mass276.01
IUPAC Name1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
SMILESC#Cc1cccc(OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C15H10Cl2O/c1-2-11-5-3-6-12(9-11)18-10-13-14(16)7-4-8-15(13)17/h1,3-9H,10H2
InChIKeySSACZTISYMFGEN-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 54.55
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

3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
1-ethoxy-3-ethynylbenzene
CID 53434126
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
2-[(4-bromophenoxy)methyl]-1,3-dichlorobenzene
CID 925892
1,3-dichloro-2-[(4-iodophenoxy)methyl]benzene
CID 60627529
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878
5-[(2,6-dichlorophenyl)methoxy]-2-methylpyrimidine
CID 170608959
1-(3,3-difluoropropoxy)-3-ethynylbenzene
CID 86627697
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1,3-dichloro-2-[(4-ethylphenoxy)methyl]benzene;ethane
CID 142233914

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene?
The IUPAC name of 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene (CID 91757458) is 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene is C#Cc1cccc(OCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene?
The InChIKey is SSACZTISYMFGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O/c1-2-11-5-3-6-12(9-11)18-10-13-14(16)7-4-8-15(13)17/h1,3-9H,10H2.
What are the key properties of 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene?
1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene has a molecular weight of 277.15 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene is sourced from PubChem (CID 91757458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).