6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one

C25H25NO2 — CID 58423993

IUPAC6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCCC4CCCCC42)O3)c1
InChIInChI=1S/C25H25NO2/c1-26-20-9-4-7-18(14-20)19-11-12-24-21(15-19)23(27)16-25(28-24)13-5-8-17-6-2-3-10-22(17)25/h4,7,9,11-12,14-15,17,22H,2-3,5-6,8,10,13,16H2
InChIKeyTYYLUAQHSZWHRJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP6.60
Rot. Bonds1

About 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one

6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one (PubChem CID 58423993) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one.

Molecular Properties

Compound Name6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one
PubChem CID58423993
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCCC4CCCCC42)O3)c1
InChIInChI=1S/C25H25NO2/c1-26-20-9-4-7-18(14-20)19-11-12-24-21(15-19)23(27)16-25(28-24)13-5-8-17-6-2-3-10-22(17)25/h4,7,9,11-12,14-15,17,22H,2-3,5-6,8,10,13,16H2
InChIKeyTYYLUAQHSZWHRJ-UHFFFAOYSA-N
XLogP6.60
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.60
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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Related Compounds

[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58423884
3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile
CID 67385677
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
2-(2,6-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one
CID 58424544
6-(3-isocyanophenyl)spiro[3H-indene-2,4'-oxane]-1-one
CID 58198220
6-bromospiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one;(3-cyanophenyl)boronic acid;6-(3-isocyanophenyl)spiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one
CID 158615286
6-chloro-2'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114673009
2,2-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
8-[4-(3-isocyanophenyl)phenyl]fluoranthene
CID 89027011
CID 58424077
CID 58424077
2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 140947310

Frequently Asked Questions

What is the IUPAC name of 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one?
The IUPAC name of 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one (CID 58423993) is 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one.
What is the SMILES notation for 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one?
The canonical SMILES for 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCCC4CCCCC42)O3)c1.
What is the InChIKey of 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one?
The InChIKey is TYYLUAQHSZWHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-26-20-9-4-7-18(14-20)19-11-12-24-21(15-19)23(27)16-25(28-24)13-5-8-17-6-2-3-10-22(17)25/h4,7,9,11-12,14-15,17,22H,2-3,5-6,8,10,13,16H2.
What are the key properties of 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one?
6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one has a molecular weight of 371.48 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one is sourced from PubChem (CID 58423993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).