6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one

C24H27NO — CID 177241438

IUPAC6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC#C/C(C)=N/C(=C(\C)C1CCCCC1)c1ccc2c(c1)CCC(=C)C2=O
InChIInChI=1S/C24H27NO/c1-5-17(3)25-23(18(4)19-9-7-6-8-10-19)21-13-14-22-20(15-21)12-11-16(2)24(22)26/h1,13-15,19H,2,6-12H2,3-4H3/b23-18+,25-17+
InChIKeyIPUNUOGCFIEWPX-ALVOPFJWSA-N
MW345.49 g/mol
LogP5.78
Rot. Bonds3

About 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one

6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one (PubChem CID 177241438) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one
PubChem CID177241438
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC#C/C(C)=N/C(=C(\C)C1CCCCC1)c1ccc2c(c1)CCC(=C)C2=O
InChIInChI=1S/C24H27NO/c1-5-17(3)25-23(18(4)19-9-7-6-8-10-19)21-13-14-22-20(15-21)12-11-16(2)24(22)26/h1,13-15,19H,2,6-12H2,3-4H3/b23-18+,25-17+
InChIKeyIPUNUOGCFIEWPX-ALVOPFJWSA-N
XLogP5.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The IUPAC name of 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one (CID 177241438) is 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one is C#C/C(C)=N/C(=C(\C)C1CCCCC1)c1ccc2c(c1)CCC(=C)C2=O.
What is the InChIKey of 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The InChIKey is IPUNUOGCFIEWPX-ALVOPFJWSA-N. The full InChI is InChI=1S/C24H27NO/c1-5-17(3)25-23(18(4)19-9-7-6-8-10-19)21-13-14-22-20(15-21)12-11-16(2)24(22)26/h1,13-15,19H,2,6-12H2,3-4H3/b23-18+,25-17+.
What are the key properties of 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one?
6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one has a molecular weight of 345.49 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 177241438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).