7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one

C23H23NO2 — CID 58197822

IUPAC7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC3)CCC(OC)CC2)c1
InChIInChI=1S/C23H23NO2/c1-24-19-5-3-4-17(14-19)18-7-6-16-8-11-23(22(25)21(16)15-18)12-9-20(26-2)10-13-23/h3-7,14-15,20H,8-13H2,2H3
InChIKeySNTLUYFCZFNUOO-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.61
Rot. Bonds2

About 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one

7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one (PubChem CID 58197822) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one
PubChem CID58197822
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC3)CCC(OC)CC2)c1
InChIInChI=1S/C23H23NO2/c1-24-19-5-3-4-17(14-19)18-7-6-16-8-11-23(22(25)21(16)15-18)12-9-20(26-2)10-13-23/h3-7,14-15,20H,8-13H2,2H3
InChIKeySNTLUYFCZFNUOO-UHFFFAOYSA-N
XLogP5.61
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one?
The IUPAC name of 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one (CID 58197822) is 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC3)CCC(OC)CC2)c1.
What is the InChIKey of 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one?
The InChIKey is SNTLUYFCZFNUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-24-19-5-3-4-17(14-19)18-7-6-16-8-11-23(22(25)21(16)15-18)12-9-20(26-2)10-13-23/h3-7,14-15,20H,8-13H2,2H3.
What are the key properties of 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one?
7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one has a molecular weight of 345.44 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-isocyanophenyl)-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).