1-chloro-4-pent-4-ynoxybenzene

C11H11ClO — CID 15045663

IUPAC1-chloro-4-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h1,5-8H,3-4,9H2
InChIKeyHEBSNYXHPXTICR-UHFFFAOYSA-N
MW194.66 g/mol
LogP3.13
Rot. Bonds4

About 1-chloro-4-pent-4-ynoxybenzene

1-chloro-4-pent-4-ynoxybenzene (PubChem CID 15045663) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-chloro-4-pent-4-ynoxybenzene.

Molecular Properties

Compound Name1-chloro-4-pent-4-ynoxybenzene
PubChem CID15045663
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-chloro-4-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h1,5-8H,3-4,9H2
InChIKeyHEBSNYXHPXTICR-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.13
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'}

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Related Compounds

1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
4-oct-7-ynoxyphenol
CID 166068897
2-chloro-4-pent-4-ynoxybenzonitrile
CID 102674687
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene
CID 71409027
4-hex-5-ynoxybenzaldehyde
CID 57323405
1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
CID 175666917
4-but-3-ynoxyphenol
CID 43143414
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-pent-4-ynoxybenzene?
The IUPAC name of 1-chloro-4-pent-4-ynoxybenzene (CID 15045663) is 1-chloro-4-pent-4-ynoxybenzene.
What is the SMILES notation for 1-chloro-4-pent-4-ynoxybenzene?
The canonical SMILES for 1-chloro-4-pent-4-ynoxybenzene is C#CCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-pent-4-ynoxybenzene?
The InChIKey is HEBSNYXHPXTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h1,5-8H,3-4,9H2.
What are the key properties of 1-chloro-4-pent-4-ynoxybenzene?
1-chloro-4-pent-4-ynoxybenzene has a molecular weight of 194.66 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-pent-4-ynoxybenzene is sourced from PubChem (CID 15045663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).