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

C26H33NO — CID 177241437

IUPAC6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
SMILESC#C/C(C)=N/C(=C(\C)C1CCCCC1)c1ccc2c(c1)CCC(=C)C2=O.CC
InChIInChI=1S/C24H27NO.C2H6/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;1-2/h1,13-15,19H,2,6-12H2,3-4H3;1-2H3/b23-18+,25-17+;
InChIKeyRMKLOHRPKCLICV-NQFUWHRSSA-N
MW375.56 g/mol
LogP6.80
Rot. Bonds3

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

6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane (PubChem CID 177241437) has the molecular formula C26H33NO and a molecular weight of 375.56 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;ethane.

Molecular Properties

Compound Name6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
PubChem CID177241437
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
SMILESC#C/C(C)=N/C(=C(\C)C1CCCCC1)c1ccc2c(c1)CCC(=C)C2=O.CC
InChIInChI=1S/C24H27NO.C2H6/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;1-2/h1,13-15,19H,2,6-12H2,3-4H3;1-2H3/b23-18+,25-17+;
InChIKeyRMKLOHRPKCLICV-NQFUWHRSSA-N
XLogP6.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.80
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;ethane?
The IUPAC name of 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane (CID 177241437) is 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane.
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;ethane?
The canonical SMILES for 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane is C#C/C(C)=N/C(=C(\C)C1CCCCC1)c1ccc2c(c1)CCC(=C)C2=O.CC.
What is the InChIKey of 6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane?
The InChIKey is RMKLOHRPKCLICV-NQFUWHRSSA-N. The full InChI is InChI=1S/C24H27NO.C2H6/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;1-2/h1,13-15,19H,2,6-12H2,3-4H3;1-2H3/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;ethane?
6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane has a molecular weight of 375.56 g/mol, XLogP of 6.80, 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;ethane is sourced from PubChem (CID 177241437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).