1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene

C14H13ClO2 — CID 71409027

IUPAC1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(OCCCC#CCl)cc1
InChIInChI=1S/C14H13ClO2/c1-2-11-16-13-6-8-14(9-7-13)17-12-5-3-4-10-15/h1,6-9H,3,5,11-12H2
InChIKeyPZCOBTKGJHPQEE-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.06
Rot. Bonds6

About 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene

1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene (PubChem CID 71409027) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene
PubChem CID71409027
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(OCCCC#CCl)cc1
InChIInChI=1S/C14H13ClO2/c1-2-11-16-13-6-8-14(9-7-13)17-12-5-3-4-10-15/h1,6-9H,3,5,11-12H2
InChIKeyPZCOBTKGJHPQEE-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.06
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

1-chloro-4-pent-4-ynoxybenzene
CID 15045663
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
1,2-bis(5-chloropent-4-ynoxy)benzene
CID 71409017
[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 53312176
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
4-prop-2-ynoxybenzenethiol
CID 155088552
1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
[4-(3-iodopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 88929462
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
ethane;prop-2-ynoxybenzene
CID 144946264
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene?
The IUPAC name of 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene (CID 71409027) is 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene.
What is the SMILES notation for 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene?
The canonical SMILES for 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene is C#CCOc1ccc(OCCCC#CCl)cc1.
What is the InChIKey of 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene?
The InChIKey is PZCOBTKGJHPQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-2-11-16-13-6-8-14(9-7-13)17-12-5-3-4-10-15/h1,6-9H,3,5,11-12H2.
What are the key properties of 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene?
1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene has a molecular weight of 248.71 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene is sourced from PubChem (CID 71409027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).