(5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol

C22H20N2O3 — CID 123821836

IUPAC(5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol
SMILES[C-]#[N+]c1cnc(C(O)C2CCc3cc(OCc4ccccc4)ccc3C2)o1
InChIInChI=1S/C22H20N2O3/c1-23-20-13-24-22(27-20)21(25)18-8-7-17-12-19(10-9-16(17)11-18)26-14-15-5-3-2-4-6-15/h2-6,9-10,12-13,18,21,25H,7-8,11,14H2
InChIKeyTXFKOTGSEPNFAJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.64
Rot. Bonds5

About (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol

(5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol (PubChem CID 123821836) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol.

Molecular Properties

Compound Name(5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol
PubChem CID123821836
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol
SMILES[C-]#[N+]c1cnc(C(O)C2CCc3cc(OCc4ccccc4)ccc3C2)o1
InChIInChI=1S/C22H20N2O3/c1-23-20-13-24-22(27-20)21(25)18-8-7-17-12-19(10-9-16(17)11-18)26-14-15-5-3-2-4-6-15/h2-6,9-10,12-13,18,21,25H,7-8,11,14H2
InChIKeyTXFKOTGSEPNFAJ-UHFFFAOYSA-N
XLogP4.64
TPSA59.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride
CID 70180730
2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 10568614
N-methyl-1-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 18361491
3-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375582
1,3-oxazol-2-yl-(5-phenoxy-2,3-dihydro-1H-inden-2-yl)methanol
CID 52951124
1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-amine
CID 173250848
2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium
CID 91416199
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
CID 159424302

Frequently Asked Questions

What is the IUPAC name of (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol?
The IUPAC name of (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol (CID 123821836) is (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol.
What is the SMILES notation for (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol?
The canonical SMILES for (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol is [C-]#[N+]c1cnc(C(O)C2CCc3cc(OCc4ccccc4)ccc3C2)o1.
What is the InChIKey of (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol?
The InChIKey is TXFKOTGSEPNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-23-20-13-24-22(27-20)21(25)18-8-7-17-12-19(10-9-16(17)11-18)26-14-15-5-3-2-4-6-15/h2-6,9-10,12-13,18,21,25H,7-8,11,14H2.
What are the key properties of (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol?
(5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol has a molecular weight of 360.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isocyano-1,3-oxazol-2-yl)-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanol is sourced from PubChem (CID 123821836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).