(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one

C20H21NO2 — CID 171981957

IUPAC(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
SMILESCCC/C(O)=C1/C(=O)CCC/C1=N\c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO2/c1-2-6-18(22)20-17(9-5-10-19(20)23)21-16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13,22H,2,5-6,9-10H2,1H3/b20-18-,21-17+
InChIKeyYYBFBMOYRKCKJH-QGVRROHPSA-N
MW307.39 g/mol
LogP5.28
Rot. Bonds3

About (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one

(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one (PubChem CID 171981957) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
PubChem CID171981957
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
SMILESCCC/C(O)=C1/C(=O)CCC/C1=N\c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO2/c1-2-6-18(22)20-17(9-5-10-19(20)23)21-16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13,22H,2,5-6,9-10H2,1H3/b20-18-,21-17+
InChIKeyYYBFBMOYRKCKJH-QGVRROHPSA-N
XLogP5.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one?
The IUPAC name of (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one (CID 171981957) is (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one.
What is the SMILES notation for (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one?
The canonical SMILES for (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one is CCC/C(O)=C1/C(=O)CCC/C1=N\c1ccc2ccccc2c1.
What is the InChIKey of (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one?
The InChIKey is YYBFBMOYRKCKJH-QGVRROHPSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-6-18(22)20-17(9-5-10-19(20)23)21-16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13,22H,2,5-6,9-10H2,1H3/b20-18-,21-17+.
What are the key properties of (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one?
(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one has a molecular weight of 307.39 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one is sourced from PubChem (CID 171981957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).