[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone

C19H23NO3 — CID 2059978

IUPAC[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1
InChIInChI=1S/C19H23NO3/c21-18(20-12-14-23-15-13-20)17-6-4-16(5-7-17)8-11-19(22)9-2-1-3-10-19/h4-7,22H,1-3,9-10,12-15H2
InChIKeyZNOROTWNPOJTJQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.21
Rot. Bonds1

About [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone

[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 2059978) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone
PubChem CID2059978
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1
InChIInChI=1S/C19H23NO3/c21-18(20-12-14-23-15-13-20)17-6-4-16(5-7-17)8-11-19(22)9-2-1-3-10-19/h4-7,22H,1-3,9-10,12-15H2
InChIKeyZNOROTWNPOJTJQ-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone (CID 2059978) is [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1.
What is the InChIKey of [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZNOROTWNPOJTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-18(20-12-14-23-15-13-20)17-6-4-16(5-7-17)8-11-19(22)9-2-1-3-10-19/h4-7,22H,1-3,9-10,12-15H2.
What are the key properties of [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone?
[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 313.40 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2059978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).