2,4-dichloro-1-oct-7-ynoxybenzene

C14H16Cl2O — CID 126538407

IUPAC2,4-dichloro-1-oct-7-ynoxybenzene
SMILESC#CCCCCCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h1,8-9,11H,3-7,10H2
InChIKeySDWLJJWVZWDNTE-UHFFFAOYSA-N
MW271.19 g/mol
LogP4.96
Rot. Bonds7

About 2,4-dichloro-1-oct-7-ynoxybenzene

2,4-dichloro-1-oct-7-ynoxybenzene (PubChem CID 126538407) has the molecular formula C14H16Cl2O and a molecular weight of 271.19 g/mol. Its IUPAC name is 2,4-dichloro-1-oct-7-ynoxybenzene.

Molecular Properties

Compound Name2,4-dichloro-1-oct-7-ynoxybenzene
PubChem CID126538407
Molecular FormulaC14H16Cl2O
Molecular Weight271.19 g/mol
Exact Mass270.06
IUPAC Name2,4-dichloro-1-oct-7-ynoxybenzene
SMILESC#CCCCCCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h1,8-9,11H,3-7,10H2
InChIKeySDWLJJWVZWDNTE-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-1-oct-7-ynoxybenzene 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-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
4-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
6-(2,4-dichlorophenoxy)hexyl-(2-hydroxyethyl)azanium
CID 2247482
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
1-chloro-4-pent-4-ynoxybenzene
CID 15045663
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-oct-7-ynoxybenzene?
The IUPAC name of 2,4-dichloro-1-oct-7-ynoxybenzene (CID 126538407) is 2,4-dichloro-1-oct-7-ynoxybenzene.
What is the SMILES notation for 2,4-dichloro-1-oct-7-ynoxybenzene?
The canonical SMILES for 2,4-dichloro-1-oct-7-ynoxybenzene is C#CCCCCCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-oct-7-ynoxybenzene?
The InChIKey is SDWLJJWVZWDNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h1,8-9,11H,3-7,10H2.
What are the key properties of 2,4-dichloro-1-oct-7-ynoxybenzene?
2,4-dichloro-1-oct-7-ynoxybenzene has a molecular weight of 271.19 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-oct-7-ynoxybenzene is sourced from PubChem (CID 126538407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).