1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene

C17H21ClO — CID 63862741

IUPAC1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene
SMILESCCC1CCCCC1Oc1ccc(C#CCCl)cc1
InChIInChI=1S/C17H21ClO/c1-2-15-7-3-4-8-17(15)19-16-11-9-14(10-12-16)6-5-13-18/h9-12,15,17H,2-4,7-8,13H2,1H3
InChIKeyQBPDYOPTNRQNTF-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.62
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene

1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene (PubChem CID 63862741) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene
PubChem CID63862741
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene
SMILESCCC1CCCCC1Oc1ccc(C#CCCl)cc1
InChIInChI=1S/C17H21ClO/c1-2-15-7-3-4-8-17(15)19-16-11-9-14(10-12-16)6-5-13-18/h9-12,15,17H,2-4,7-8,13H2,1H3
InChIKeyQBPDYOPTNRQNTF-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene (CID 63862741) is 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene is CCC1CCCCC1Oc1ccc(C#CCCl)cc1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene?
The InChIKey is QBPDYOPTNRQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c1-2-15-7-3-4-8-17(15)19-16-11-9-14(10-12-16)6-5-13-18/h9-12,15,17H,2-4,7-8,13H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene?
1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene has a molecular weight of 276.81 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene is sourced from PubChem (CID 63862741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).