1,2-bis(5-chloropent-4-ynoxy)benzene

C16H16Cl2O2 — CID 71409017

IUPAC1,2-bis(5-chloropent-4-ynoxy)benzene
SMILESClC#CCCCOc1ccccc1OCCCC#CCl
InChIInChI=1S/C16H16Cl2O2/c17-11-5-1-7-13-19-15-9-3-4-10-16(15)20-14-8-2-6-12-18/h3-4,9-10H,1-2,7-8,13-14H2
InChIKeyHLIGTQVEKJLTLD-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.40
Rot. Bonds8

About 1,2-bis(5-chloropent-4-ynoxy)benzene

1,2-bis(5-chloropent-4-ynoxy)benzene (PubChem CID 71409017) has the molecular formula C16H16Cl2O2 and a molecular weight of 311.21 g/mol. Its IUPAC name is 1,2-bis(5-chloropent-4-ynoxy)benzene.

Molecular Properties

Compound Name1,2-bis(5-chloropent-4-ynoxy)benzene
PubChem CID71409017
Molecular FormulaC16H16Cl2O2
Molecular Weight311.21 g/mol
Exact Mass310.05
IUPAC Name1,2-bis(5-chloropent-4-ynoxy)benzene
SMILESClC#CCCCOc1ccccc1OCCCC#CCl
InChIInChI=1S/C16H16Cl2O2/c17-11-5-1-7-13-19-15-9-3-4-10-16(15)20-14-8-2-6-12-18/h3-4,9-10H,1-2,7-8,13-14H2
InChIKeyHLIGTQVEKJLTLD-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71409027
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CID 68595008
1,2-bis(2-fluoroethoxy)benzene
CID 15058677
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1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
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CID 22048718
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CID 139621951
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
4-(3-chloroprop-2-ynoxy)butoxybenzene
CID 140992302
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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-chloropent-4-ynoxy)benzene?
The IUPAC name of 1,2-bis(5-chloropent-4-ynoxy)benzene (CID 71409017) is 1,2-bis(5-chloropent-4-ynoxy)benzene.
What is the SMILES notation for 1,2-bis(5-chloropent-4-ynoxy)benzene?
The canonical SMILES for 1,2-bis(5-chloropent-4-ynoxy)benzene is ClC#CCCCOc1ccccc1OCCCC#CCl.
What is the InChIKey of 1,2-bis(5-chloropent-4-ynoxy)benzene?
The InChIKey is HLIGTQVEKJLTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O2/c17-11-5-1-7-13-19-15-9-3-4-10-16(15)20-14-8-2-6-12-18/h3-4,9-10H,1-2,7-8,13-14H2.
What are the key properties of 1,2-bis(5-chloropent-4-ynoxy)benzene?
1,2-bis(5-chloropent-4-ynoxy)benzene has a molecular weight of 311.21 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-chloropent-4-ynoxy)benzene is sourced from PubChem (CID 71409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).