1-but-2-ynoxy-4-chlorobenzene

C10H9ClO — CID 64765646

IUPAC1-but-2-ynoxy-4-chlorobenzene
SMILESCC#CCOc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,8H2,1H3
InChIKeyYIXLWGRPFNNQLE-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.74
Rot. Bonds2

About 1-but-2-ynoxy-4-chlorobenzene

1-but-2-ynoxy-4-chlorobenzene (PubChem CID 64765646) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 1-but-2-ynoxy-4-chlorobenzene.

Molecular Properties

Compound Name1-but-2-ynoxy-4-chlorobenzene
PubChem CID64765646
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name1-but-2-ynoxy-4-chlorobenzene
SMILESCC#CCOc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,8H2,1H3
InChIKeyYIXLWGRPFNNQLE-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.74
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

4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
CID 146504467
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
1-(4-but-2-ynoxyphenyl)propan-1-ol
CID 62311750
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
CID 62312497
2-but-2-ynoxy-1,3-dichlorobenzene
CID 130635174
1-(4-chlorophenoxy)hept-5-yn-2-ylhydrazine
CID 105334964
N-[(4-but-2-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 55146246
2-but-2-ynoxy-5-chlorobenzaldehyde
CID 62310355
1-but-2-ynoxy-3-methoxybenzene
CID 12759697

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoxy-4-chlorobenzene?
The IUPAC name of 1-but-2-ynoxy-4-chlorobenzene (CID 64765646) is 1-but-2-ynoxy-4-chlorobenzene.
What is the SMILES notation for 1-but-2-ynoxy-4-chlorobenzene?
The canonical SMILES for 1-but-2-ynoxy-4-chlorobenzene is CC#CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-but-2-ynoxy-4-chlorobenzene?
The InChIKey is YIXLWGRPFNNQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,8H2,1H3.
What are the key properties of 1-but-2-ynoxy-4-chlorobenzene?
1-but-2-ynoxy-4-chlorobenzene has a molecular weight of 180.63 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoxy-4-chlorobenzene is sourced from PubChem (CID 64765646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).