4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol

C17H22ClNO2 — CID 11449670

IUPAC4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol
SMILESCCCCC#CC(c1cc(Cl)ccc1O)N1CCOCC1
InChIInChI=1S/C17H22ClNO2/c1-2-3-4-5-6-16(19-9-11-21-12-10-19)15-13-14(18)7-8-17(15)20/h7-8,13,16,20H,2-4,9-12H2,1H3
InChIKeyAYJFKBQNUQQWSO-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.61
Rot. Bonds4

About 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol

4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol (PubChem CID 11449670) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol
PubChem CID11449670
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol
SMILESCCCCC#CC(c1cc(Cl)ccc1O)N1CCOCC1
InChIInChI=1S/C17H22ClNO2/c1-2-3-4-5-6-16(19-9-11-21-12-10-19)15-13-14(18)7-8-17(15)20/h7-8,13,16,20H,2-4,9-12H2,1H3
InChIKeyAYJFKBQNUQQWSO-UHFFFAOYSA-N
XLogP3.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol?
The IUPAC name of 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol (CID 11449670) is 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol.
What is the SMILES notation for 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol?
The canonical SMILES for 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol is CCCCC#CC(c1cc(Cl)ccc1O)N1CCOCC1.
What is the InChIKey of 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol?
The InChIKey is AYJFKBQNUQQWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-2-3-4-5-6-16(19-9-11-21-12-10-19)15-13-14(18)7-8-17(15)20/h7-8,13,16,20H,2-4,9-12H2,1H3.
What are the key properties of 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol?
4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol has a molecular weight of 307.82 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol is sourced from PubChem (CID 11449670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).