(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one

C26H25NO2 — CID 135488377

IUPAC(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(c2ccccc2)C\C1=N/c1ccc2ccccc2c1
InChIInChI=1S/C26H25NO2/c1-2-8-24(28)26-23(16-21(17-25(26)29)18-9-4-3-5-10-18)27-22-14-13-19-11-6-7-12-20(19)15-22/h3-7,9-15,21,28H,2,8,16-17H2,1H3/b26-24+,27-23+
InChIKeyOLDSTSCWRMQAGJ-FBQPMGKKSA-N
MW383.49 g/mol
LogP6.67
Rot. Bonds4

About (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one (PubChem CID 135488377) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
PubChem CID135488377
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(c2ccccc2)C\C1=N/c1ccc2ccccc2c1
InChIInChI=1S/C26H25NO2/c1-2-8-24(28)26-23(16-21(17-25(26)29)18-9-4-3-5-10-18)27-22-14-13-19-11-6-7-12-20(19)15-22/h3-7,9-15,21,28H,2,8,16-17H2,1H3/b26-24+,27-23+
InChIKeyOLDSTSCWRMQAGJ-FBQPMGKKSA-N
XLogP6.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.67
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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Related Compounds

(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135622882
(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
CID 171981957
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
CID 135608889
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540275
3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540329
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
3-[(3E)-3-hydroxy-3-(2-naphthalen-1-ylimino-6-oxo-4-phenylcyclohexylidene)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627568
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one (CID 135488377) is (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one is CCC/C(O)=C1\C(=O)CC(c2ccccc2)C\C1=N/c1ccc2ccccc2c1.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one?
The InChIKey is OLDSTSCWRMQAGJ-FBQPMGKKSA-N. The full InChI is InChI=1S/C26H25NO2/c1-2-8-24(28)26-23(16-21(17-25(26)29)18-9-4-3-5-10-18)27-22-14-13-19-11-6-7-12-20(19)15-22/h3-7,9-15,21,28H,2,8,16-17H2,1H3/b26-24+,27-23+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one has a molecular weight of 383.49 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135488377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).